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

C35H44F3N7O3 — CID 166016549

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

N-[5-[3-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166016549) has the molecular formula C35H44F3N7O3 and a molecular weight of 667.78 g/mol. Its IUPAC name is N-[5-[3-[[4-(6-aminohexanoyl)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-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 166016549
• Molecular Formula: C35H44F3N7O3
• Molecular Weight: 667.78 g/mol
• Exact Mass: 667.35
• IUPAC Name: N-[5-[3-[[4-(6-aminohexanoyl)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)CCCCCN)CC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C35H44F3N7O3/c1-42-12-16-44(17-13-42)31-10-9-27(21-30(31)41-34(48)28-23-40-32(46)22-29(28)35(36,37)38)26-7-5-6-25(20-26)24-43-14-18-45(19-15-43)33(47)8-3-2-4-11-39/h5-7,9-10,20-23H,2-4,8,11-19,24,39H2,1H3,(H,40,46)(H,41,48)
• InChIKey: HEXCAPOFKKNBKM-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.78
LogP ≤ 5	4.23
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-(6-aminohexanoyl)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-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166016549) is N-[5-[3-[[4-(6-aminohexanoyl)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-(6-aminohexanoyl)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-(6-aminohexanoyl)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)CCCCCN)CC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1.

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

The InChIKey is HEXCAPOFKKNBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N7O3/c1-42-12-16-44(17-13-42)31-10-9-27(21-30(31)41-34(48)28-23-40-32(46)22-29(28)35(36,37)38)26-7-5-6-25(20-26)24-43-14-18-45(19-15-43)33(47)8-3-2-4-11-39/h5-7,9-10,20-23H,2-4,8,11-19,24,39H2,1H3,(H,40,46)(H,41,48).

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

N-[5-[3-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 667.78 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166016549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).