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

C₂₇H₃₀ClF₃N₂O₂S — CID 20796274

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

[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol (PubChem CID 20796274) has the molecular formula C₂₇H₃₀ClF₃N₂O₂S and a molecular weight of 539.06 g/mol. Its IUPAC name is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
• PubChem CID: 20796274
• Molecular Formula: C₂₇H₃₀ClF₃N₂O₂S
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.17
• IUPAC Name: [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCSc4cccc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C27H30ClF3N2O2S/c1-35-18-5-6-23-19(15-18)25(20(28)16-32-23)21(29)7-8-27(17-34)9-11-33(12-10-27)13-14-36-24-4-2-3-22(30)26(24)31/h2-6,15-16,21,34H,7-14,17H2,1H3/t21-/m1/s1
• InChIKey: KWVFWPQNLBDHIT-OAQYLSRUSA-N
• XLogP: 6.83
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol (CID 20796274) is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol.

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

The canonical SMILES for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCSc4cccc(F)c4F)CC3)c2c1.

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

The InChIKey is KWVFWPQNLBDHIT-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30ClF3N2O2S/c1-35-18-5-6-23-19(15-18)25(20(28)16-32-23)21(29)7-8-27(17-34)9-11-33(12-10-27)13-14-36-24-4-2-3-22(30)26(24)31/h2-6,15-16,21,34H,7-14,17H2,1H3/t21-/m1/s1.

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

[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol has a molecular weight of 539.06 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20796274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 20796274 — identifiers, structure, computed properties (public domain)

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