N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide

C41H57FN4O — CID 11607034

About N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide (PubChem CID 11607034) has the molecular formula C41H57FN4O and a molecular weight of 640.93 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide
• PubChem CID: 11607034
• Molecular Formula: C41H57FN4O
• Molecular Weight: 640.93 g/mol
• Exact Mass: 640.45
• IUPAC Name: N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide
• SMILES: CCCCCCCCCN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)c1cccc(CC2CCNCC2)c1
• InChI: InChI=1S/C41H57FN4O/c1-3-4-5-6-7-8-9-23-46(41(47)38-15-10-12-34(26-38)25-33-18-20-43-21-19-33)31-36-16-17-40(42)39(28-36)37-14-11-13-35(27-37)30-45-24-22-44-32(2)29-45/h10-17,26-28,32-33,43-44H,3-9,18-25,29-31H2,1-2H3/t32-/m0/s1
• InChIKey: NZUAYSDLGHHERG-YTTGMZPUSA-N
• XLogP: 8.22
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.93
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide?

The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide (CID 11607034) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide.

What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide?

The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide is CCCCCCCCCN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)c1cccc(CC2CCNCC2)c1.

What is the InChIKey of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide?

The InChIKey is NZUAYSDLGHHERG-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H57FN4O/c1-3-4-5-6-7-8-9-23-46(41(47)38-15-10-12-34(26-38)25-33-18-20-43-21-19-33)31-36-16-17-40(42)39(28-36)37-14-11-13-35(27-37)30-45-24-22-44-32(2)29-45/h10-17,26-28,32-33,43-44H,3-9,18-25,29-31H2,1-2H3/t32-/m0/s1.

What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide?

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide has a molecular weight of 640.93 g/mol, XLogP of 8.22, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-nonyl-3-(piperidin-4-ylmethyl)benzamide is sourced from PubChem (CID 11607034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).