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

C36H36F6N4O3S — CID 118520093

About 8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (PubChem CID 118520093) has the molecular formula C36H36F6N4O3S and a molecular weight of 718.76 g/mol. Its IUPAC name is 8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
• PubChem CID: 118520093
• Molecular Formula: C36H36F6N4O3S
• Molecular Weight: 718.76 g/mol
• Exact Mass: 718.24
• IUPAC Name: 8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
• SMILES: CS(=O)(=O)c1cccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCC4)CC3)c(-c3ccc(C(F)(F)F)cc3)nc12
• InChI: InChI=1S/C36H36F6N4O3S/c1-50(48,49)29-11-7-10-27-30(34(47)44-33(36(40,41)42)24-8-3-2-4-9-24)28(22-45-20-16-26(17-21-45)46-18-5-6-19-46)31(43-32(27)29)23-12-14-25(15-13-23)35(37,38)39/h2-4,7-15,26,33H,5-6,16-22H2,1H3,(H,44,47)/t33-/m1/s1
• InChIKey: XIZNPECXMXRFDS-MGBGTMOVSA-N
• XLogP: 7.42
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.76
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?

The IUPAC name of 8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 118520093) is 8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

What is the SMILES notation for 8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?

The canonical SMILES for 8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is CS(=O)(=O)c1cccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCC4)CC3)c(-c3ccc(C(F)(F)F)cc3)nc12.

What is the InChIKey of 8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?

The InChIKey is XIZNPECXMXRFDS-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H36F6N4O3S/c1-50(48,49)29-11-7-10-27-30(34(47)44-33(36(40,41)42)24-8-3-2-4-9-24)28(22-45-20-16-26(17-21-45)46-18-5-6-19-46)31(43-32(27)29)23-12-14-25(15-13-23)35(37,38)39/h2-4,7-15,26,33H,5-6,16-22H2,1H3,(H,44,47)/t33-/m1/s1.

What are the key properties of 8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?

8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide has a molecular weight of 718.76 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is sourced from PubChem (CID 118520093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).