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

C25H18ClFN2O3 — CID 53258467

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(5-cyano-2-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53258467) 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-(5-cyano-2-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-cyano-2-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 53258467
• Molecular Formula: C25H18ClFN2O3
• Molecular Weight: 448.88 g/mol
• Exact Mass: 448.10
• IUPAC Name: (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-cyano-2-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: N#Cc1ccc(F)c(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)c1
• InChI: InChI=1S/C25H18ClFN2O3/c26-20-4-2-1-3-18(20)22-11-12-23(25(31)32)29(22)24(30)17-8-6-16(7-9-17)19-13-15(14-28)5-10-21(19)27/h1-10,13,22-23H,11-12H2,(H,31,32)/t22-,23+/m1/s1
• InChIKey: GNRRKABZUBFASC-PKTZIBPZSA-N
• XLogP: 5.45
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.88
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-cyano-2-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-cyano-2-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 53258467) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-cyano-2-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-cyano-2-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-cyano-2-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid is N#Cc1ccc(F)c(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)c1.

What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(5-cyano-2-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GNRRKABZUBFASC-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H18ClFN2O3/c26-20-4-2-1-3-18(20)22-11-12-23(25(31)32)29(22)24(30)17-8-6-16(7-9-17)19-13-15(14-28)5-10-21(19)27/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-(5-cyano-2-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?

(2S,5R)-5-(2-chlorophenyl)-1-[4-(5-cyano-2-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-(5-cyano-2-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).