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

C28H32F4N2O3 — CID 70019261

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

(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol (PubChem CID 70019261) has the molecular formula C28H32F4N2O3 and a molecular weight of 520.57 g/mol. Its IUPAC name is (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol
• PubChem CID: 70019261
• Molecular Formula: C28H32F4N2O3
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.23
• IUPAC Name: (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(F)c([C@H](O)CCC3(CO)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C28H32F4N2O3/c1-37-19-4-5-25-21(15-19)27(24(32)16-33-25)26(36)6-7-28(17-35)8-11-34(12-9-28)10-2-3-20-22(30)13-18(29)14-23(20)31/h4-5,13-16,26,35-36H,2-3,6-12,17H2,1H3/t26-/m1/s1
• InChIKey: RBNFXNIOQMHFCV-AREMUKBSSA-N
• XLogP: 5.32
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol (CID 70019261) is (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol.

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

The canonical SMILES for (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol is COc1ccc2ncc(F)c([C@H](O)CCC3(CO)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is RBNFXNIOQMHFCV-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32F4N2O3/c1-37-19-4-5-25-21(15-19)27(24(32)16-33-25)26(36)6-7-28(17-35)8-11-34(12-9-28)10-2-3-20-22(30)13-18(29)14-23(20)31/h4-5,13-16,26,35-36H,2-3,6-12,17H2,1H3/t26-/m1/s1.

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

(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol has a molecular weight of 520.57 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 70019261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).