6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

C32H27F6N3O4S — CID 86675610

About 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (PubChem CID 86675610) has the molecular formula C32H27F6N3O4S and a molecular weight of 663.64 g/mol. Its IUPAC name is 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
• PubChem CID: 86675610
• Molecular Formula: C32H27F6N3O4S
• Molecular Weight: 663.64 g/mol
• Exact Mass: 663.16
• IUPAC Name: 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
• SMILES: CS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(=O)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1
• InChI: InChI=1S/C32H27F6N3O4S/c1-46(44,45)23-10-11-26-24(17-23)27(30(43)40-29(32(36,37)38)19-6-3-2-4-7-19)25(18-41-14-12-22(42)13-15-41)28(39-26)20-8-5-9-21(16-20)31(33,34)35/h2-11,16-17,29H,12-15,18H2,1H3,(H,40,43)/t29-/m1/s1
• InChIKey: IGXQRWGVILYCKD-GDLZYMKVSA-N
• XLogP: 6.52
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.64
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?

The IUPAC name of 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 86675610) is 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

What is the SMILES notation for 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?

The canonical SMILES for 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is CS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(=O)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1.

What is the InChIKey of 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?

The InChIKey is IGXQRWGVILYCKD-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H27F6N3O4S/c1-46(44,45)23-10-11-26-24(17-23)27(30(43)40-29(32(36,37)38)19-6-3-2-4-7-19)25(18-41-14-12-22(42)13-15-41)28(39-26)20-8-5-9-21(16-20)31(33,34)35/h2-11,16-17,29H,12-15,18H2,1H3,(H,40,43)/t29-/m1/s1.

What are the key properties of 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?

6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide has a molecular weight of 663.64 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is sourced from PubChem (CID 86675610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).