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

C29H29F7N4O3S — CID 25102897

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 25102897) has the molecular formula C29H29F7N4O3S and a molecular weight of 646.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 25102897
• Molecular Formula: C29H29F7N4O3S
• Molecular Weight: 646.63 g/mol
• Exact Mass: 646.18
• IUPAC Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2cccc(C(F)(F)F)c2)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
• InChI: InChI=1S/C29H29F7N4O3S/c1-17-10-12-40(13-11-17)26-20(7-9-24(38-26)29(34,35)36)16-37-27(41)25(18-4-3-5-21(14-18)28(31,32)33)19-6-8-23(22(30)15-19)39-44(2,42)43/h3-9,14-15,17,25,39H,10-13,16H2,1-2H3,(H,37,41)
• InChIKey: XDROSOIMQSPEOT-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.63
LogP ≤ 5	6.31
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-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 25102897) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2cccc(C(F)(F)F)c2)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-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is XDROSOIMQSPEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F7N4O3S/c1-17-10-12-40(13-11-17)26-20(7-9-24(38-26)29(34,35)36)16-37-27(41)25(18-4-3-5-21(14-18)28(31,32)33)19-6-8-23(22(30)15-19)39-44(2,42)43/h3-9,14-15,17,25,39H,10-13,16H2,1-2H3,(H,37,41).

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 646.63 g/mol, XLogP of 6.31, 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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25102897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).