N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide

C36H41F3N6O5 — CID 18354957

About N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide

N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide (PubChem CID 18354957) has the molecular formula C36H41F3N6O5 and a molecular weight of 694.76 g/mol. Its IUPAC name is N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
• PubChem CID: 18354957
• Molecular Formula: C36H41F3N6O5
• Molecular Weight: 694.76 g/mol
• Exact Mass: 694.31
• IUPAC Name: N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(C(F)(F)F)nc12
• InChI: InChI=1S/C36H41F3N6O5/c1-23-12-15-28(30(21-23)50-20-7-5-6-11-31(46)45-18-16-43(2)17-19-45)44(3)34(48)24-13-14-26(29(22-24)49-4)40-33(47)25-9-8-10-27-32(25)42-35(41-27)36(37,38)39/h8-10,12-15,21-22H,5-7,11,16-20H2,1-4H3,(H,40,47)(H,41,42)
• InChIKey: AXXWZXKJGHSCTL-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 120.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.76
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
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-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide?

The IUPAC name of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide (CID 18354957) is N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide?

The canonical SMILES for N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(C(F)(F)F)nc12.

What is the InChIKey of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide?

The InChIKey is AXXWZXKJGHSCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O5/c1-23-12-15-28(30(21-23)50-20-7-5-6-11-31(46)45-18-16-43(2)17-19-45)44(3)34(48)24-13-14-26(29(22-24)49-4)40-33(47)25-9-8-10-27-32(25)42-35(41-27)36(37,38)39/h8-10,12-15,21-22H,5-7,11,16-20H2,1-4H3,(H,40,47)(H,41,42).

What are the key properties of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide?

N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 694.76 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 18354957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).