[4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol

C29H33F5N2O2 — CID 20796930

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

[4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol (PubChem CID 20796930) has the molecular formula C29H33F5N2O2 and a molecular weight of 536.59 g/mol. Its IUPAC name is [4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol
• PubChem CID: 20796930
• Molecular Formula: C29H33F5N2O2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: [4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(CF)c([C@H](F)CCC3(CO)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C29H33F5N2O2/c1-38-22-4-5-26-23(15-22)27(20(16-30)17-35-26)24(32)6-7-29(18-37)8-11-36(12-9-29)10-2-3-19-13-21(31)14-25(33)28(19)34/h4-5,13-15,17,24,37H,2-3,6-12,16,18H2,1H3/t24-/m1/s1
• InChIKey: KKBMUHYXAOAWGE-XMMPIXPASA-N
• XLogP: 6.63
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol (CID 20796930) is [4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol.

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

The canonical SMILES for [4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol is COc1ccc2ncc(CF)c([C@H](F)CCC3(CO)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1.

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

The InChIKey is KKBMUHYXAOAWGE-XMMPIXPASA-N. The full InChI is InChI=1S/C29H33F5N2O2/c1-38-22-4-5-26-23(15-22)27(20(16-30)17-35-26)24(32)6-7-29(18-37)8-11-36(12-9-29)10-2-3-19-13-21(31)14-25(33)28(19)34/h4-5,13-15,17,24,37H,2-3,6-12,16,18H2,1H3/t24-/m1/s1.

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

[4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol has a molecular weight of 536.59 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20796930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).