2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one

C24H21F3N4O — CID 146233040

IUPAC2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
SMILESCc1cc(C(F)(F)F)ccc1C1=C2N=C(N3CCN(C)CC3)N=C2c2ccccc2C1=O
InChIInChI=1S/C24H21F3N4O/c1-14-13-15(24(25,26)27)7-8-16(14)19-21-20(17-5-3-4-6-18(17)22(19)32)28-23(29-21)31-11-9-30(2)10-12-31/h3-8,13H,9-12H2,1-2H3
InChIKeyNOHSPLUWGSVDRC-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.03
Rot. Bonds1

About 2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one

2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one (PubChem CID 146233040) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
PubChem CID146233040
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC Name2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
SMILESCc1cc(C(F)(F)F)ccc1C1=C2N=C(N3CCN(C)CC3)N=C2c2ccccc2C1=O
InChIInChI=1S/C24H21F3N4O/c1-14-13-15(24(25,26)27)7-8-16(14)19-21-20(17-5-3-4-6-18(17)22(19)32)28-23(29-21)31-11-9-30(2)10-12-31/h3-8,13H,9-12H2,1-2H3
InChIKeyNOHSPLUWGSVDRC-UHFFFAOYSA-N
XLogP4.03
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one (CID 146233040) is 2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one is Cc1cc(C(F)(F)F)ccc1C1=C2N=C(N3CCN(C)CC3)N=C2c2ccccc2C1=O.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The InChIKey is NOHSPLUWGSVDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O/c1-14-13-15(24(25,26)27)7-8-16(14)19-21-20(17-5-3-4-6-18(17)22(19)32)28-23(29-21)31-11-9-30(2)10-12-31/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one has a molecular weight of 438.45 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 146233040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).