N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide

C22H16ClF7N2O2S — CID 87705733

About N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide

N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 87705733) has the molecular formula C22H16ClF7N2O2S and a molecular weight of 540.89 g/mol. Its IUPAC name is N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide
• PubChem CID: 87705733
• Molecular Formula: C22H16ClF7N2O2S
• Molecular Weight: 540.89 g/mol
• Exact Mass: 540.05
• IUPAC Name: N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide
• SMILES: O=S(=O)(CC(F)(F)F)NCC(c1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C22H16ClF7N2O2S/c23-17-6-7-19(31-11-17)20(14-4-2-1-3-5-14,12-32-35(33,34)13-21(25,26)27)15-8-16(22(28,29)30)10-18(24)9-15/h1-11,32H,12-13H2
• InChIKey: ZADNNXODNXUDJK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.89
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide?

The IUPAC name of N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide (CID 87705733) is N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide.

What is the SMILES notation for N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide?

The canonical SMILES for N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide is O=S(=O)(CC(F)(F)F)NCC(c1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide?

The InChIKey is ZADNNXODNXUDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF7N2O2S/c23-17-6-7-19(31-11-17)20(14-4-2-1-3-5-14,12-32-35(33,34)13-21(25,26)27)15-8-16(22(28,29)30)10-18(24)9-15/h1-11,32H,12-13H2.

What are the key properties of N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide?

N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 540.89 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 87705733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).