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

C25H19ClF3NO3 — CID 67257754

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H19ClF3NO3/c26-20-9-5-4-8-18(20)21-12-13-22(24(32)33)30(21)23(31)16-10-11-17(15-6-2-1-3-7-15)19(14-16)25(27,28)29/h1-11,14,21-22H,12-13H2,(H,32,33)/t21-,22+/m1/s1
InChIKeyYVLAKKYSFPWNOK-YADHBBJMSA-N
MW473.88 g/mol
LogP6.46
Rot. Bonds4

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67257754) 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-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67257754
Molecular FormulaC25H19ClF3NO3
Molecular Weight473.88 g/mol
Exact Mass473.10
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H19ClF3NO3/c26-20-9-5-4-8-18(20)21-12-13-22(24(32)33)30(21)23(31)16-10-11-17(15-6-2-1-3-7-15)19(14-16)25(27,28)29/h1-11,14,21-22H,12-13H2,(H,32,33)/t21-,22+/m1/s1
InChIKeyYVLAKKYSFPWNOK-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''-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
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67257754) is (2S,5R)-5-(2-chlorophenyl)-1-[4-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YVLAKKYSFPWNOK-YADHBBJMSA-N. The full InChI is InChI=1S/C25H19ClF3NO3/c26-20-9-5-4-8-18(20)21-12-13-22(24(32)33)30(21)23(31)16-10-11-17(15-6-2-1-3-7-15)19(14-16)25(27,28)29/h1-11,14,21-22H,12-13H2,(H,32,33)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-phenyl-3-(trifluoromethyl)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-phenyl-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).