General Information of the Compound
Compound ID
CP0550162
Compound Name
4-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]-3-methylbenzoic acid
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Formula
C28H29Cl2NO4
Molecular Weight
514.449
Canonical SMILES
Cc1cc(ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1)C(O)=O
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InChI
InChI=1S/C28H29Cl2NO4/c1-18-12-20(28(33)34)9-10-21(18)16-31-11-5-8-25(27(31)19-6-3-2-4-7-19)35-26(17-32)22-13-23(29)15-24(30)14-22/h2-4,6-7,9-10,12-15,25-27,32H,5,8,11,16-17H2,1H3,(H,33,34)/t25-,26+,27-/m0/s1
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InChIKey
LDDUQMRGLDFGEB-VJGNERBWSA-N
Physicochemical Property
logP
6.45592
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
70
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
35

"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).

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ChEMBL ID
CHEMBL5181639