N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C40H54F3N7O3 — CID 166016647

About N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166016647) has the molecular formula C40H54F3N7O3 and a molecular weight of 737.91 g/mol. Its IUPAC name is N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 166016647
• Molecular Formula: C40H54F3N7O3
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.42
• IUPAC Name: N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CN1CCN(c2ccc(-c3cccc(CN4CCN(C(=O)CCCCCCCCCCN)CC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C40H54F3N7O3/c1-47-17-21-49(22-18-47)36-15-14-32(26-35(36)46-39(53)33-28-45-37(51)27-34(33)40(41,42)43)31-12-10-11-30(25-31)29-48-19-23-50(24-20-48)38(52)13-8-6-4-2-3-5-7-9-16-44/h10-12,14-15,25-28H,2-9,13,16-24,29,44H2,1H3,(H,45,51)(H,46,53)
• InChIKey: MOWRCXFQCGPZQX-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166016647) is N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cccc(CN4CCN(C(=O)CCCCCCCCCCN)CC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is MOWRCXFQCGPZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54F3N7O3/c1-47-17-21-49(22-18-47)36-15-14-32(26-35(36)46-39(53)33-28-45-37(51)27-34(33)40(41,42)43)31-12-10-11-30(25-31)29-48-19-23-50(24-20-48)38(52)13-8-6-4-2-3-5-7-9-16-44/h10-12,14-15,25-28H,2-9,13,16-24,29,44H2,1H3,(H,45,51)(H,46,53).

What are the key properties of N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 737.91 g/mol, XLogP of 6.18, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[[4-(11-aminoundecanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166016647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).