(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid

C25H18ClFN2O3 — CID 53258942

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)ccc1F
InChIInChI=1S/C25H18ClFN2O3/c26-20-4-2-1-3-19(20)22-11-12-23(25(31)32)29(22)24(30)16-7-5-15(6-8-16)17-9-10-21(27)18(13-17)14-28/h1-10,13,22-23H,11-12H2,(H,31,32)/t22-,23+/m1/s1
InChIKeyBJRSHDOJZFYVLE-PKTZIBPZSA-N
MW448.88 g/mol
LogP5.45
Rot. Bonds4

About (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53258942) has the molecular formula C25H18ClFN2O3 and a molecular weight of 448.88 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID53258942
Molecular FormulaC25H18ClFN2O3
Molecular Weight448.88 g/mol
Exact Mass448.10
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)ccc1F
InChIInChI=1S/C25H18ClFN2O3/c26-20-4-2-1-3-19(20)22-11-12-23(25(31)32)29(22)24(30)16-7-5-15(6-8-16)17-9-10-21(27)18(13-17)14-28/h1-10,13,22-23H,11-12H2,(H,31,32)/t22-,23+/m1/s1
InChIKeyBJRSHDOJZFYVLE-PKTZIBPZSA-N
XLogP5.45
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-Cyano-benzyl)-(2,4-dichloro-benzoyl)-amino]-3-phenyl-propionic acid
CID 504687
(S)-2-(2,4-dichloro-N-(4-cyanobenzyl)benzamido)-3-phenylpropanoic acid
CID 504689
(2S,5R)-5-(2-chlorophenyl)-1-(2''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257226
(2S,5R)-5-(2-chlorophenyl)-1-(3''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257229
(2S,5R)-5-(2-chlorophenyl)-1-(5''-cyano-2''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258467
(2S,5R)-5-(2-chlorophenyl)-1-(2''-cyano-2-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258835
(2S,5R)-5-(2-chlorophenyl)-1-(3'',5''-difluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67256001
(2S,5R)-1-(2''-cyano-4''-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67257092
(2S,5R)-5-(2-chlorophenyl)-1-(2''-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257334
(2S,5R)-5-(2-chlorophenyl)-1-(2''-cyano-4''-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257753
(2S,5R)-5-(2-chlorophenyl)-1-(2-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257754
(2S,5R)-5-(2-chlorophenyl)-1-(2-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67260878

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 53258942) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid is N#Cc1cc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)ccc1F.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BJRSHDOJZFYVLE-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H18ClFN2O3/c26-20-4-2-1-3-19(20)22-11-12-23(25(31)32)29(22)24(30)16-7-5-15(6-8-16)17-9-10-21(27)18(13-17)14-28/h1-10,13,22-23H,11-12H2,(H,31,32)/t22-,23+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 448.88 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).