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

C24H18ClF2NO3 — CID 67256001

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C24H18ClF2NO3/c25-20-4-2-1-3-19(20)21-9-10-22(24(30)31)28(21)23(29)15-7-5-14(6-8-15)16-11-17(26)13-18(27)12-16/h1-8,11-13,21-22H,9-10H2,(H,30,31)/t21-,22+/m1/s1
InChIKeyXBAUWKRVFUNDGG-YADHBBJMSA-N
MW441.86 g/mol
LogP5.72
Rot. Bonds4

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67256001) has the molecular formula C24H18ClF2NO3 and a molecular weight of 441.86 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67256001
Molecular FormulaC24H18ClF2NO3
Molecular Weight441.86 g/mol
Exact Mass441.09
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C24H18ClF2NO3/c25-20-4-2-1-3-19(20)21-9-10-22(24(30)31)28(21)23(29)15-7-5-14(6-8-15)16-11-17(26)13-18(27)12-16/h1-8,11-13,21-22H,9-10H2,(H,30,31)/t21-,22+/m1/s1
InChIKeyXBAUWKRVFUNDGG-YADHBBJMSA-N
XLogP5.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67256001) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cc(F)cc(F)c2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XBAUWKRVFUNDGG-YADHBBJMSA-N. The full InChI is InChI=1S/C24H18ClF2NO3/c25-20-4-2-1-3-19(20)21-9-10-22(24(30)31)28(21)23(29)15-7-5-14(6-8-15)16-11-17(26)13-18(27)12-16/h1-8,11-13,21-22H,9-10H2,(H,30,31)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 441.86 g/mol, XLogP of 5.72, 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-(3,5-difluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67256001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).