1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide

C22H21F2N5O3 — CID 112845554

About 1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide

1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 112845554) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 112845554
• Molecular Formula: C22H21F2N5O3
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.16
• IUPAC Name: 1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1nncn1-c1ccccc1)C1CCCN1C(=O)c1ccccc1OC(F)F
• InChI: InChI=1S/C22H21F2N5O3/c23-22(24)32-18-11-5-4-9-16(18)21(31)28-12-6-10-17(28)20(30)25-13-19-27-26-14-29(19)15-7-2-1-3-8-15/h1-5,7-9,11,14,17,22H,6,10,12-13H2,(H,25,30)
• InChIKey: HERZBQKNEXSHKI-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide (CID 112845554) is 1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1nncn1-c1ccccc1)C1CCCN1C(=O)c1ccccc1OC(F)F.

What is the InChIKey of 1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is HERZBQKNEXSHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c23-22(24)32-18-11-5-4-9-16(18)21(31)28-12-6-10-17(28)20(30)25-13-19-27-26-14-29(19)15-7-2-1-3-8-15/h1-5,7-9,11,14,17,22H,6,10,12-13H2,(H,25,30).

What are the key properties of 1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?

1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 112845554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).