General Information of the Compound
| Compound ID |
CP0487727
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H33F7N4O3
|
||||||||||||||||||
| Molecular Weight |
630.605
|
||||||||||||||||||
| Canonical SMILES |
CN([C@H]1CN(C[C@@H]1c1ccc(F)cc1)C(=O)N1CCN(CC1)C(C)=O)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H33F7N4O3/c1-18(42)39-9-11-40(12-10-39)27(44)41-16-24(19-5-7-23(31)8-6-19)25(17-41)38(4)26(43)28(2,3)20-13-21(29(32,33)34)15-22(14-20)30(35,36)37/h5-8,13-15,24-25H,9-12,16-17H2,1-4H3/t24-,25+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MUTUVLXBJKMVKT-RPBOFIJWSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01199, Neuromedin-K receptor
Protein ID: PT01410, Substance-P receptor