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

C29H35F3N2O3 — CID 22468580

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

3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol (PubChem CID 22468580) has the molecular formula C29H35F3N2O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
• PubChem CID: 22468580
• Molecular Formula: C29H35F3N2O3
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.26
• IUPAC Name: 3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
• SMILES: COc1ccc2ncc(C)c(C(O)CCC3(CO)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C29H35F3N2O3/c1-19-17-33-25-6-5-22(37-2)16-23(25)27(19)26(36)7-8-29(18-35)9-12-34(13-10-29)11-3-4-20-14-21(30)15-24(31)28(20)32/h5-6,14-17,26,35-36H,3-4,7-13,18H2,1-2H3
• InChIKey: CCZAPMCBOUPSAF-UHFFFAOYSA-N
• XLogP: 5.49
• 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	516.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol (CID 22468580) is 3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol.

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

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

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

The InChIKey is CCZAPMCBOUPSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O3/c1-19-17-33-25-6-5-22(37-2)16-23(25)27(19)26(36)7-8-29(18-35)9-12-34(13-10-29)11-3-4-20-14-21(30)15-24(31)28(20)32/h5-6,14-17,26,35-36H,3-4,7-13,18H2,1-2H3.

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

3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol has a molecular weight of 516.60 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 22468580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).