(1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol

C29H31F3N2O3 — CID 20798165

About (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol

(1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol (PubChem CID 20798165) has the molecular formula C29H31F3N2O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol.

Molecular Properties

• Compound Name: (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
• PubChem CID: 20798165
• Molecular Formula: C29H31F3N2O3
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.23
• IUPAC Name: (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
• SMILES: COc1ccc2ncc(C)c([C@H](O)CCC3(CO)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H31F3N2O3/c1-19-17-33-25-6-5-21(37-2)16-22(25)27(19)26(36)7-8-29(18-35)9-12-34(13-10-29)11-3-4-20-14-23(30)28(32)24(31)15-20/h5-6,14-17,26,35-36H,7-13,18H2,1-2H3/t26-/m1/s1
• InChIKey: ZBCOARBTDLXUJL-AREMUKBSSA-N
• XLogP: 4.91
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol (CID 20798165) is (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol.

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

The canonical SMILES for (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol is COc1ccc2ncc(C)c([C@H](O)CCC3(CO)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is ZBCOARBTDLXUJL-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31F3N2O3/c1-19-17-33-25-6-5-21(37-2)16-22(25)27(19)26(36)7-8-29(18-35)9-12-34(13-10-29)11-3-4-20-14-23(30)28(32)24(31)15-20/h5-6,14-17,26,35-36H,7-13,18H2,1-2H3/t26-/m1/s1.

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

(1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol has a molecular weight of 512.57 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 20798165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).