2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide

C28H30F4N4O3S — CID 25103754

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide (PubChem CID 25103754) has the molecular formula C28H30F4N4O3S and a molecular weight of 578.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide
• PubChem CID: 25103754
• Molecular Formula: C28H30F4N4O3S
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.20
• IUPAC Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide
• SMILES: CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
• InChI: InChI=1S/C28H30F4N4O3S/c1-18-12-14-36(15-13-18)26-21(9-11-24(34-26)28(30,31)32)17-33-27(37)25(19-6-4-3-5-7-19)20-8-10-23(22(29)16-20)35-40(2,38)39/h3-11,16,18,25,35H,12-15,17H2,1-2H3,(H,33,37)
• InChIKey: CRYUDAWLVJDEPD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide?

The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide (CID 25103754) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide.

What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide?

The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)CC1.

What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide?

The InChIKey is CRYUDAWLVJDEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O3S/c1-18-12-14-36(15-13-18)26-21(9-11-24(34-26)28(30,31)32)17-33-27(37)25(19-6-4-3-5-7-19)20-8-10-23(22(29)16-20)35-40(2,38)39/h3-11,16,18,25,35H,12-15,17H2,1-2H3,(H,33,37).

What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide?

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide has a molecular weight of 578.63 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide is sourced from PubChem (CID 25103754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).