[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol

C28H28ClF3N2O2 — CID 20796442

About [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol

[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (PubChem CID 20796442) has the molecular formula C28H28ClF3N2O2 and a molecular weight of 516.99 g/mol. Its IUPAC name is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
• PubChem CID: 20796442
• Molecular Formula: C28H28ClF3N2O2
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.18
• IUPAC Name: [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CC#Cc4ccc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C28H28ClF3N2O2/c1-36-21-6-7-26-22(16-21)27(23(29)17-33-26)24(31)8-9-28(18-35)10-13-34(14-11-28)12-2-3-19-4-5-20(30)15-25(19)32/h4-7,15-17,24,35H,8-14,18H2,1H3/t24-/m1/s1
• InChIKey: JVLDFOQNEHHQGX-XMMPIXPASA-N
• XLogP: 6.09
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	6.09
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-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (CID 20796442) is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.

What is the SMILES notation for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The canonical SMILES for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CC#Cc4ccc(F)cc4F)CC3)c2c1.

What is the InChIKey of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The InChIKey is JVLDFOQNEHHQGX-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28ClF3N2O2/c1-36-21-6-7-26-22(16-21)27(23(29)17-33-26)24(31)8-9-28(18-35)10-13-34(14-11-28)12-2-3-19-4-5-20(30)15-25(19)32/h4-7,15-17,24,35H,8-14,18H2,1H3/t24-/m1/s1.

What are the key properties of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol has a molecular weight of 516.99 g/mol, XLogP of 6.09, 7 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-[3-(2,4-difluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20796442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).