[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol

C29H33ClF4N2O2S — CID 20796474

About [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol

[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol (PubChem CID 20796474) has the molecular formula C29H33ClF4N2O2S and a molecular weight of 585.11 g/mol. Its IUPAC name is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol
• PubChem CID: 20796474
• Molecular Formula: C29H33ClF4N2O2S
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.19
• IUPAC Name: [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCCSc4ccccc4C(F)(F)F)CC3)c2c1
• InChI: InChI=1S/C29H33ClF4N2O2S/c1-38-20-7-8-25-21(17-20)27(23(30)18-35-25)24(31)9-10-28(19-37)11-14-36(15-12-28)13-4-16-39-26-6-3-2-5-22(26)29(32,33)34/h2-3,5-8,17-18,24,37H,4,9-16,19H2,1H3/t24-/m1/s1
• InChIKey: YKCNOYAEOBESCX-XMMPIXPASA-N
• XLogP: 7.96
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol (CID 20796474) is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol.

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

The canonical SMILES for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCCSc4ccccc4C(F)(F)F)CC3)c2c1.

What is the InChIKey of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol?

The InChIKey is YKCNOYAEOBESCX-XMMPIXPASA-N. The full InChI is InChI=1S/C29H33ClF4N2O2S/c1-38-20-7-8-25-21(17-20)27(23(30)18-35-25)24(31)9-10-28(19-37)11-14-36(15-12-28)13-4-16-39-26-6-3-2-5-22(26)29(32,33)34/h2-3,5-8,17-18,24,37H,4,9-16,19H2,1H3/t24-/m1/s1.

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

[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol has a molecular weight of 585.11 g/mol, XLogP of 7.96, 11 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-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20796474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).