(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol

C29H35F3N2O4 — CID 20798066

About (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol

(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol (PubChem CID 20798066) has the molecular formula C29H35F3N2O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol
• PubChem CID: 20798066
• Molecular Formula: C29H35F3N2O4
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.25
• IUPAC Name: (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(CO)c([C@H](O)CCC3(CO)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C29H35F3N2O4/c1-38-22-4-5-25-23(15-22)27(20(17-35)16-33-25)26(37)6-7-29(18-36)8-11-34(12-9-29)10-2-3-19-13-21(30)14-24(31)28(19)32/h4-5,13-16,26,35-37H,2-3,6-12,17-18H2,1H3/t26-/m1/s1
• InChIKey: CADRXQUNVPPHFO-AREMUKBSSA-N
• XLogP: 4.67
• TPSA: 86.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol?

The IUPAC name of (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol (CID 20798066) is (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol.

What is the SMILES notation for (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol?

The canonical SMILES for (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol is COc1ccc2ncc(CO)c([C@H](O)CCC3(CO)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol?

The InChIKey is CADRXQUNVPPHFO-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35F3N2O4/c1-38-22-4-5-25-23(15-22)27(20(17-35)16-33-25)26(37)6-7-29(18-36)8-11-34(12-9-29)10-2-3-19-13-21(30)14-24(31)28(19)32/h4-5,13-16,26,35-37H,2-3,6-12,17-18H2,1H3/t26-/m1/s1.

What are the key properties of (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol?

(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol has a molecular weight of 532.60 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20798066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).