4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid

C38H41Cl2F2N3O3 — CID 66666113

IUPAC4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@]1(CC(C#N)C1CCCCC1)c1ccc(Cl)cc1F
InChIInChI=1S/C38H41Cl2F2N3O3/c1-37(2,3)20-31-38(28-17-14-25(39)18-30(28)41,19-24(21-43)22-8-5-4-6-9-22)32(27-10-7-11-29(40)33(27)42)34(45-31)35(46)44-26-15-12-23(13-16-26)36(47)48/h7,10-18,22,24,31-32,34,45H,4-6,8-9,19-20H2,1-3H3,(H,44,46)(H,47,48)/t24?,31-,32-,34+,38+/m0/s1
InChIKeyBKRKXBZLNLKHHL-WPXMRROJSA-N
MW696.67 g/mol
LogP9.52
Rot. Bonds9

About 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid

4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 66666113) has the molecular formula C38H41Cl2F2N3O3 and a molecular weight of 696.67 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID66666113
Molecular FormulaC38H41Cl2F2N3O3
Molecular Weight696.67 g/mol
Exact Mass695.25
IUPAC Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@]1(CC(C#N)C1CCCCC1)c1ccc(Cl)cc1F
InChIInChI=1S/C38H41Cl2F2N3O3/c1-37(2,3)20-31-38(28-17-14-25(39)18-30(28)41,19-24(21-43)22-8-5-4-6-9-22)32(27-10-7-11-29(40)33(27)42)34(45-31)35(46)44-26-15-12-23(13-16-26)36(47)48/h7,10-18,22,24,31-32,34,45H,4-6,8-9,19-20H2,1-3H3,(H,44,46)(H,47,48)/t24?,31-,32-,34+,38+/m0/s1
InChIKeyBKRKXBZLNLKHHL-WPXMRROJSA-N
XLogP9.52
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.67
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 75096519
3-[[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 148936526
(2R,3S,4R,5S)-N-(6-carbamoylnaphthalen-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 53358943
2-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid
CID 59249266
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-2-carboxamide
CID 59369741
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbenzoic acid
CID 59369763
(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxamide
CID 143958678
4-[[(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
CID 143958773
(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 123843706
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[2-(dimethylamino)ethyl]phenyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 123884660
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid;2-methylpropane;molecular hydrogen
CID 159745422
4-[[(2R,3S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 140681907

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid (CID 66666113) is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@]1(CC(C#N)C1CCCCC1)c1ccc(Cl)cc1F.
What is the InChIKey of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is BKRKXBZLNLKHHL-WPXMRROJSA-N. The full InChI is InChI=1S/C38H41Cl2F2N3O3/c1-37(2,3)20-31-38(28-17-14-25(39)18-30(28)41,19-24(21-43)22-8-5-4-6-9-22)32(27-10-7-11-29(40)33(27)42)34(45-31)35(46)44-26-15-12-23(13-16-26)36(47)48/h7,10-18,22,24,31-32,34,45H,4-6,8-9,19-20H2,1-3H3,(H,44,46)(H,47,48)/t24?,31-,32-,34+,38+/m0/s1.
What are the key properties of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 696.67 g/mol, XLogP of 9.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 66666113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).