(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid

C25H19ClF3NO3 — CID 67257334

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C25H19ClF3NO3/c26-20-8-4-2-6-18(20)21-13-14-22(24(32)33)30(21)23(31)16-11-9-15(10-12-16)17-5-1-3-7-19(17)25(27,28)29/h1-12,21-22H,13-14H2,(H,32,33)/t21-,22+/m1/s1
InChIKeyBTYIQCFNIDCKIT-YADHBBJMSA-N
MW473.88 g/mol
LogP6.46
Rot. Bonds4

About (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67257334) has the molecular formula C25H19ClF3NO3 and a molecular weight of 473.88 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67257334
Molecular FormulaC25H19ClF3NO3
Molecular Weight473.88 g/mol
Exact Mass473.10
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C25H19ClF3NO3/c26-20-8-4-2-6-18(20)21-13-14-22(24(32)33)30(21)23(31)16-11-9-15(10-12-16)17-5-1-3-7-19(17)25(27,28)29/h1-12,21-22H,13-14H2,(H,32,33)/t21-,22+/m1/s1
InChIKeyBTYIQCFNIDCKIT-YADHBBJMSA-N
XLogP6.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.88
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid
CID 447368
(S)-2-(2-Chloro-benzoylamino)-3-{2''-[(3-methyl-butylamino)-methyl]-biphenyl-4-yl}-propionic acid
CID 44330548
(S)-2-(2-Chloro-benzoylamino)-3-[2''-(phenethylamino-methyl)-biphenyl-4-yl]-propionic acid
CID 44330565
(S)-2-(2-Chloro-benzoylamino)-3-(2''-dimethylaminomethyl-biphenyl-4-yl)-propionic acid
CID 44330626
(2S,4S,5R)-5-(4-chlorophenyl)-2-isobutyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275423
2-[(2,4-Dichloro-benzoyl)-(3-trifluoromethyl-benzyl)-amino]-3-phenyl-propionic acid
CID 4468931
(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''-cyano-4''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258942
(2S,5R)-5-(2-chlorophenyl)-1-(3'',5''-difluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67256001

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 67257334) is (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BTYIQCFNIDCKIT-YADHBBJMSA-N. The full InChI is InChI=1S/C25H19ClF3NO3/c26-20-8-4-2-6-18(20)21-13-14-22(24(32)33)30(21)23(31)16-11-9-15(10-12-16)17-5-1-3-7-19(17)25(27,28)29/h1-12,21-22H,13-14H2,(H,32,33)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 473.88 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).