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

C25H21ClFNO4 — CID 67260760

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(F)ccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C25H21ClFNO4/c1-32-23-14-17(27)10-11-18(23)15-6-8-16(9-7-15)24(29)28-21(12-13-22(28)25(30)31)19-4-2-3-5-20(19)26/h2-11,14,21-22H,12-13H2,1H3,(H,30,31)/t21-,22+/m1/s1
InChIKeyILUBIFQJBYPVRS-YADHBBJMSA-N
MW453.90 g/mol
LogP5.59
Rot. Bonds5

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67260760) has the molecular formula C25H21ClFNO4 and a molecular weight of 453.90 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67260760
Molecular FormulaC25H21ClFNO4
Molecular Weight453.90 g/mol
Exact Mass453.11
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(F)ccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C25H21ClFNO4/c1-32-23-14-17(27)10-11-18(23)15-6-8-16(9-7-15)24(29)28-21(12-13-22(28)25(30)31)19-4-2-3-5-20(19)26/h2-11,14,21-22H,12-13H2,1H3,(H,30,31)/t21-,22+/m1/s1
InChIKeyILUBIFQJBYPVRS-YADHBBJMSA-N
XLogP5.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67260760) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1cc(F)ccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ILUBIFQJBYPVRS-YADHBBJMSA-N. The full InChI is InChI=1S/C25H21ClFNO4/c1-32-23-14-17(27)10-11-18(23)15-6-8-16(9-7-15)24(29)28-21(12-13-22(28)25(30)31)19-4-2-3-5-20(19)26/h2-11,14,21-22H,12-13H2,1H3,(H,30,31)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 453.90 g/mol, XLogP of 5.59, 5 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-(4-fluoro-2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67260760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).