[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol

C29H30F4N2O2 — CID 22470855

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

[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (PubChem CID 22470855) has the molecular formula C29H30F4N2O2 and a molecular weight of 514.56 g/mol. Its IUPAC name is [4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
• PubChem CID: 22470855
• Molecular Formula: C29H30F4N2O2
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.22
• IUPAC Name: [4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(C)c(C(F)CCC3(CO)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C29H30F4N2O2/c1-19-17-34-27-6-5-21(37-2)16-23(27)28(19)24(31)7-8-29(18-36)9-12-35(13-10-29)11-3-4-22-25(32)14-20(30)15-26(22)33/h5-6,14-17,24,36H,7-13,18H2,1-2H3
• InChIKey: RBHHWMCQKZQBOW-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (CID 22470855) is [4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.

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

The canonical SMILES for [4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is COc1ccc2ncc(C)c(C(F)CCC3(CO)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is RBHHWMCQKZQBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N2O2/c1-19-17-34-27-6-5-21(37-2)16-23(27)28(19)24(31)7-8-29(18-36)9-12-35(13-10-29)11-3-4-22-25(32)14-20(30)15-26(22)33/h5-6,14-17,24,36H,7-13,18H2,1-2H3.

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

[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol has a molecular weight of 514.56 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22470855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).