1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride

C29H40Cl3FN4O2 — CID 154701628

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride (PubChem CID 154701628) has the molecular formula C29H40Cl3FN4O2 and a molecular weight of 602.02 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride
• PubChem CID: 154701628
• Molecular Formula: C29H40Cl3FN4O2
• Molecular Weight: 602.02 g/mol
• Exact Mass: 600.22
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(F)cc3)CC2)c2ccc(C)c(Cl)c2)CC1.Cl.Cl
• InChI: InChI=1S/C29H38ClFN4O2.2ClH/c1-22-4-9-27(20-28(22)30)35(29(37)25-10-14-34(15-11-25)23(2)36)13-3-12-32-16-18-33(19-17-32)21-24-5-7-26(31)8-6-24;;/h4-9,20,25H,3,10-19,21H2,1-2H3;2*1H
• InChIKey: DPGDWQZODLFWID-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.02
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride?

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride (CID 154701628) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride.

What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride?

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride is CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(F)cc3)CC2)c2ccc(C)c(Cl)c2)CC1.Cl.Cl.

What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride?

The InChIKey is DPGDWQZODLFWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN4O2.2ClH/c1-22-4-9-27(20-28(22)30)35(29(37)25-10-14-34(15-11-25)23(2)36)13-3-12-32-16-18-33(19-17-32)21-24-5-7-26(31)8-6-24;;/h4-9,20,25H,3,10-19,21H2,1-2H3;2*1H.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride?

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride has a molecular weight of 602.02 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 154701628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).