1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride

C31H38Cl2F2N2O3 — CID 19772078

About 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride

1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride (PubChem CID 19772078) has the molecular formula C31H38Cl2F2N2O3 and a molecular weight of 595.56 g/mol. Its IUPAC name is 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride
• PubChem CID: 19772078
• Molecular Formula: C31H38Cl2F2N2O3
• Molecular Weight: 595.56 g/mol
• Exact Mass: 594.22
• IUPAC Name: 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride
• SMILES: COc1cc(C(C)=O)ccc1OCCCN1CCC(C(NCc2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C31H36F2N2O3.2ClH/c1-22(36)26-8-13-29(30(20-26)37-2)38-19-3-16-35-17-14-25(15-18-35)31(24-6-11-28(33)12-7-24)34-21-23-4-9-27(32)10-5-23;;/h4-13,20,25,31,34H,3,14-19,21H2,1-2H3;2*1H
• InChIKey: WNTRAWNIHBAIRQ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.56
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride?

The IUPAC name of 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride (CID 19772078) is 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride.

What is the SMILES notation for 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride?

The canonical SMILES for 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(NCc2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl.

What is the InChIKey of 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride?

The InChIKey is WNTRAWNIHBAIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O3.2ClH/c1-22(36)26-8-13-29(30(20-26)37-2)38-19-3-16-35-17-14-25(15-18-35)31(24-6-11-28(33)12-7-24)34-21-23-4-9-27(32)10-5-23;;/h4-13,20,25,31,34H,3,14-19,21H2,1-2H3;2*1H.

What are the key properties of 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride?

1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride has a molecular weight of 595.56 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride is sourced from PubChem (CID 19772078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).