3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid

C25H25Cl2FN2O2 — CID 67367508

IUPAC3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid
SMILESN#CC1(c2ccc(Cl)cc2)C(CC2CCCCC2)NC(C(=O)O)C1c1cccc(Cl)c1F
InChIInChI=1S/C25H25Cl2FN2O2/c26-17-11-9-16(10-12-17)25(14-29)20(13-15-5-2-1-3-6-15)30-23(24(31)32)21(25)18-7-4-8-19(27)22(18)28/h4,7-12,15,20-21,23,30H,1-3,5-6,13H2,(H,31,32)
InChIKeyYWJGIXSTJYKGIT-UHFFFAOYSA-N
MW475.39 g/mol
LogP6.07
Rot. Bonds5

About 3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid

3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 67367508) has the molecular formula C25H25Cl2FN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID67367508
Molecular FormulaC25H25Cl2FN2O2
Molecular Weight475.39 g/mol
Exact Mass474.13
IUPAC Name3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid
SMILESN#CC1(c2ccc(Cl)cc2)C(CC2CCCCC2)NC(C(=O)O)C1c1cccc(Cl)c1F
InChIInChI=1S/C25H25Cl2FN2O2/c26-17-11-9-16(10-12-17)25(14-29)20(13-15-5-2-1-3-6-15)30-23(24(31)32)21(25)18-7-4-8-19(27)22(18)28/h4,7-12,15,20-21,23,30H,1-3,5-6,13H2,(H,31,32)
InChIKeyYWJGIXSTJYKGIT-UHFFFAOYSA-N
XLogP6.07
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid
CID 59249480
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 67296924
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid
CID 68619063
(2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid
CID 70941738
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249339
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
(2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid
CID 70941690
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid
CID 68617643
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87344792
(3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296959

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid (CID 67367508) is 3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid is N#CC1(c2ccc(Cl)cc2)C(CC2CCCCC2)NC(C(=O)O)C1c1cccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YWJGIXSTJYKGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN2O2/c26-17-11-9-16(10-12-17)25(14-29)20(13-15-5-2-1-3-6-15)30-23(24(31)32)21(25)18-7-4-8-19(27)22(18)28/h4,7-12,15,20-21,23,30H,1-3,5-6,13H2,(H,31,32).
What are the key properties of 3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid?
3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 475.39 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67367508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).