(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol

C29H34ClF3N2O3S — CID 20797573

About (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol

(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol (PubChem CID 20797573) has the molecular formula C29H34ClF3N2O3S and a molecular weight of 583.12 g/mol. Its IUPAC name is (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol
• PubChem CID: 20797573
• Molecular Formula: C29H34ClF3N2O3S
• Molecular Weight: 583.12 g/mol
• Exact Mass: 582.19
• IUPAC Name: (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(Cl)c([C@H](O)CCC3(CO)CCN(CCCSc4cccc(C(F)(F)F)c4)CC3)c2c1
• InChI: InChI=1S/C29H34ClF3N2O3S/c1-38-21-6-7-25-23(17-21)27(24(30)18-34-25)26(37)8-9-28(19-36)10-13-35(14-11-28)12-3-15-39-22-5-2-4-20(16-22)29(31,32)33/h2,4-7,16-18,26,36-37H,3,8-15,19H2,1H3/t26-/m1/s1
• InChIKey: AIPYIHBBVVSYFC-AREMUKBSSA-N
• XLogP: 6.99
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.12
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol?

The IUPAC name of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol (CID 20797573) is (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol.

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

The canonical SMILES for (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol is COc1ccc2ncc(Cl)c([C@H](O)CCC3(CO)CCN(CCCSc4cccc(C(F)(F)F)c4)CC3)c2c1.

What is the InChIKey of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol?

The InChIKey is AIPYIHBBVVSYFC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34ClF3N2O3S/c1-38-21-6-7-25-23(17-21)27(24(30)18-34-25)26(37)8-9-28(19-36)10-13-35(14-11-28)12-3-15-39-22-5-2-4-20(16-22)29(31,32)33/h2,4-7,16-18,26,36-37H,3,8-15,19H2,1H3/t26-/m1/s1.

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

(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol has a molecular weight of 583.12 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20797573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).