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

C26H18F4N2O3 — CID 67257092

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

(2S,5R)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 67257092) has the molecular formula C26H18F4N2O3 and a molecular weight of 482.43 g/mol. Its IUPAC name is (2S,5R)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 67257092
• Molecular Formula: C26H18F4N2O3
• Molecular Weight: 482.43 g/mol
• Exact Mass: 482.13
• IUPAC Name: (2S,5R)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
• SMILES: N#Cc1cc(C(F)(F)F)ccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3F)CC[C@H]2C(=O)O)cc1
• InChI: InChI=1S/C26H18F4N2O3/c27-21-4-2-1-3-20(21)22-11-12-23(25(34)35)32(22)24(33)16-7-5-15(6-8-16)19-10-9-18(26(28,29)30)13-17(19)14-31/h1-10,13,22-23H,11-12H2,(H,34,35)/t22-,23+/m1/s1
• InChIKey: GGPYKMGCYOCKRJ-PKTZIBPZSA-N
• XLogP: 5.81
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.43
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S,5R)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 67257092) is (2S,5R)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,5R)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is N#Cc1cc(C(F)(F)F)ccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3F)CC[C@H]2C(=O)O)cc1.

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

The InChIKey is GGPYKMGCYOCKRJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H18F4N2O3/c27-21-4-2-1-3-20(21)22-11-12-23(25(34)35)32(22)24(33)16-7-5-15(6-8-16)19-10-9-18(26(28,29)30)13-17(19)14-31/h1-10,13,22-23H,11-12H2,(H,34,35)/t22-,23+/m1/s1.

What are the key properties of (2S,5R)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?

(2S,5R)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 482.43 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).