3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

C29H31F3N2O3 — CID 69353195

About 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (PubChem CID 69353195) has the molecular formula C29H31F3N2O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

Molecular Properties

• Compound Name: 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
• PubChem CID: 69353195
• Molecular Formula: C29H31F3N2O3
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.23
• IUPAC Name: 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CC#Cc4cccc(C(F)(F)F)c4)C[C@@H]3CO)c2c1
• InChI: InChI=1S/C29H31F3N2O3/c1-37-24-8-9-27-26(17-24)25(11-13-33-27)28(36)10-7-21-12-15-34(18-22(21)19-35)14-3-5-20-4-2-6-23(16-20)29(30,31)32/h2,4,6,8-9,11,13,16-17,21-22,28,35-36H,7,10,12,14-15,18-19H2,1H3/t21?,22-,28?/m1/s1
• InChIKey: JECZCUKGRDDSDZ-ZMJILXOLSA-N
• XLogP: 5.06
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

The IUPAC name of 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (CID 69353195) is 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

What is the SMILES notation for 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

The canonical SMILES for 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is COc1ccc2nccc(C(O)CCC3CCN(CC#Cc4cccc(C(F)(F)F)c4)C[C@@H]3CO)c2c1.

What is the InChIKey of 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

The InChIKey is JECZCUKGRDDSDZ-ZMJILXOLSA-N. The full InChI is InChI=1S/C29H31F3N2O3/c1-37-24-8-9-27-26(17-24)25(11-13-33-27)28(36)10-7-21-12-15-34(18-22(21)19-35)14-3-5-20-4-2-6-23(16-20)29(30,31)32/h2,4,6,8-9,11,13,16-17,21-22,28,35-36H,7,10,12,14-15,18-19H2,1H3/t21?,22-,28?/m1/s1.

What are the key properties of 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol has a molecular weight of 512.57 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 69353195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).