[4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol

C28H32F4N2O2S — CID 20797077

About [4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol

[4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol (PubChem CID 20797077) has the molecular formula C28H32F4N2O2S and a molecular weight of 536.64 g/mol. Its IUPAC name is [4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
• PubChem CID: 20797077
• Molecular Formula: C28H32F4N2O2S
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.21
• IUPAC Name: [4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(C)c([C@H](F)CCC3(CO)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H32F4N2O2S/c1-18-16-33-25-4-3-19(36-2)13-21(25)26(18)22(29)5-6-28(17-35)7-9-34(10-8-28)11-12-37-20-14-23(30)27(32)24(31)15-20/h3-4,13-16,22,35H,5-12,17H2,1-2H3/t22-/m1/s1
• InChIKey: XTJMLLGEKQBAOG-JOCHJYFZSA-N
• XLogP: 6.63
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol (CID 20797077) is [4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol.

What is the SMILES notation for [4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?

The canonical SMILES for [4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol is COc1ccc2ncc(C)c([C@H](F)CCC3(CO)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of [4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?

The InChIKey is XTJMLLGEKQBAOG-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32F4N2O2S/c1-18-16-33-25-4-3-19(36-2)13-21(25)26(18)22(29)5-6-28(17-35)7-9-34(10-8-28)11-12-37-20-14-23(30)27(32)24(31)15-20/h3-4,13-16,22,35H,5-12,17H2,1-2H3/t22-/m1/s1.

What are the key properties of [4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?

[4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol has a molecular weight of 536.64 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20797077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).