General Information of the Compound
| Compound ID |
CP0077727
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| Compound Name |
(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
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| Synonyms |
Casopitant
GW 679769
GW679769
Rezonic
Zunrisa
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| Structure |
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| Formula |
C30H35F7N4O2
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| Molecular Weight |
616.622
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| Canonical SMILES |
C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN(CC1)C(C)=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1
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| InChIKey |
XGGTZCKQRWXCHW-WMTVXVAQSA-N
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| CAS |
414910-27-3
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Clinical Information about the Compound