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

C29H31F3N2O4 — CID 20798070

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

(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol (PubChem CID 20798070) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol
• PubChem CID: 20798070
• Molecular Formula: C29H31F3N2O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.22
• IUPAC Name: (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(CO)c([C@H](O)CCC3(CO)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C29H31F3N2O4/c1-38-21-4-5-26-23(15-21)28(19(17-35)16-33-26)27(37)6-7-29(18-36)8-11-34(12-9-29)10-2-3-22-24(31)13-20(30)14-25(22)32/h4-5,13-16,27,35-37H,6-12,17-18H2,1H3/t27-/m1/s1
• InChIKey: RSGOXLWGEHTJEQ-HHHXNRCGSA-N
• XLogP: 4.09
• TPSA: 86.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol?

The IUPAC name of (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol (CID 20798070) is (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]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-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol?

The canonical SMILES for (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol is COc1ccc2ncc(CO)c([C@H](O)CCC3(CO)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is RSGOXLWGEHTJEQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-38-21-4-5-26-23(15-21)28(19(17-35)16-33-26)27(37)6-7-29(18-36)8-11-34(12-9-29)10-2-3-22-24(31)13-20(30)14-25(22)32/h4-5,13-16,27,35-37H,6-12,17-18H2,1H3/t27-/m1/s1.

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

(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol has a molecular weight of 528.57 g/mol, XLogP of 4.09, 8 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-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20798070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).