[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol

C29H35ClF2N2O2 — CID 20796650

About [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol

[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol (PubChem CID 20796650) has the molecular formula C29H35ClF2N2O2 and a molecular weight of 517.06 g/mol. Its IUPAC name is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol
• PubChem CID: 20796650
• Molecular Formula: C29H35ClF2N2O2
• Molecular Weight: 517.06 g/mol
• Exact Mass: 516.24
• IUPAC Name: [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCCCc4ccc(F)cc4)CC3)c2c1
• InChI: InChI=1S/C29H35ClF2N2O2/c1-36-23-9-10-27-24(18-23)28(25(30)19-33-27)26(32)11-12-29(20-35)13-16-34(17-14-29)15-3-2-4-21-5-7-22(31)8-6-21/h5-10,18-19,26,35H,2-4,11-17,20H2,1H3/t26-/m1/s1
• InChIKey: UMAWFFWBVZPFTB-AREMUKBSSA-N
• XLogP: 6.92
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.06
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol (CID 20796650) is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol.

What is the SMILES notation for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol?

The canonical SMILES for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCCCc4ccc(F)cc4)CC3)c2c1.

What is the InChIKey of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol?

The InChIKey is UMAWFFWBVZPFTB-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35ClF2N2O2/c1-36-23-9-10-27-24(18-23)28(25(30)19-33-27)26(32)11-12-29(20-35)13-16-34(17-14-29)15-3-2-4-21-5-7-22(31)8-6-21/h5-10,18-19,26,35H,2-4,11-17,20H2,1H3/t26-/m1/s1.

What are the key properties of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol?

[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol has a molecular weight of 517.06 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20796650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).