N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide

C21H13F7N2O — CID 126578719

About N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide

N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 126578719) has the molecular formula C21H13F7N2O and a molecular weight of 442.33 g/mol. Its IUPAC name is N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 126578719
• Molecular Formula: C21H13F7N2O
• Molecular Weight: 442.33 g/mol
• Exact Mass: 442.09
• IUPAC Name: N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
• SMILES: O=C(NCC(F)(F)c1ccc(-c2ccc(F)nc2)cc1F)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H13F7N2O/c22-17-9-12(13-6-8-18(23)29-10-13)5-7-16(17)20(24,25)11-30-19(31)14-3-1-2-4-15(14)21(26,27)28/h1-10H,11H2,(H,30,31)
• InChIKey: SUOVKXQDWHCFHS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.33
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide (CID 126578719) is N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide is O=C(NCC(F)(F)c1ccc(-c2ccc(F)nc2)cc1F)c1ccccc1C(F)(F)F.

What is the InChIKey of N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?

The InChIKey is SUOVKXQDWHCFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7N2O/c22-17-9-12(13-6-8-18(23)29-10-13)5-7-16(17)20(24,25)11-30-19(31)14-3-1-2-4-15(14)21(26,27)28/h1-10H,11H2,(H,30,31).

What are the key properties of N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?

N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 442.33 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 126578719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).