7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide

C36H36F6N4O4S — CID 89368915

About 7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide

7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide (PubChem CID 89368915) has the molecular formula C36H36F6N4O4S and a molecular weight of 734.76 g/mol. Its IUPAC name is 7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
• PubChem CID: 89368915
• Molecular Formula: C36H36F6N4O4S
• Molecular Weight: 734.76 g/mol
• Exact Mass: 734.24
• IUPAC Name: 7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
• SMILES: CS(=O)(=O)c1ccc2c(C(=O)NC(c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
• InChI: InChI=1S/C36H36F6N4O4S/c1-51(48,49)27-10-11-28-30(21-27)43-32(24-8-5-9-25(20-24)35(37,38)39)29(22-45-14-12-26(13-15-45)46-16-18-50-19-17-46)31(28)34(47)44-33(36(40,41)42)23-6-3-2-4-7-23/h2-11,20-21,26,33H,12-19,22H2,1H3,(H,44,47)
• InChIKey: XZRKCSZUWLMVRG-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.76
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

The IUPAC name of 7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide (CID 89368915) is 7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide.

What is the SMILES notation for 7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

The canonical SMILES for 7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide is CS(=O)(=O)c1ccc2c(C(=O)NC(c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1.

What is the InChIKey of 7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

The InChIKey is XZRKCSZUWLMVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6N4O4S/c1-51(48,49)27-10-11-28-30(21-27)43-32(24-8-5-9-25(20-24)35(37,38)39)29(22-45-14-12-26(13-15-45)46-16-18-50-19-17-46)31(28)34(47)44-33(36(40,41)42)23-6-3-2-4-7-23/h2-11,20-21,26,33H,12-19,22H2,1H3,(H,44,47).

What are the key properties of 7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide has a molecular weight of 734.76 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 89368915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).