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

C23H19F3N4O — CID 146232895

IUPAC2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
SMILESCN1CCN(C2=NC3=C(c4ccccc4C(F)(F)F)C(=O)c4ccccc4C3=N2)CC1
InChIInChI=1S/C23H19F3N4O/c1-29-10-12-30(13-11-29)22-27-19-14-6-2-3-7-15(14)21(31)18(20(19)28-22)16-8-4-5-9-17(16)23(24,25)26/h2-9H,10-13H2,1H3
InChIKeyDGTHLASBKFAWFR-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.72
Rot. Bonds1

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

2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one (PubChem CID 146232895) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
PubChem CID146232895
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
SMILESCN1CCN(C2=NC3=C(c4ccccc4C(F)(F)F)C(=O)c4ccccc4C3=N2)CC1
InChIInChI=1S/C23H19F3N4O/c1-29-10-12-30(13-11-29)22-27-19-14-6-2-3-7-15(14)21(31)18(20(19)28-22)16-8-4-5-9-17(16)23(24,25)26/h2-9H,10-13H2,1H3
InChIKeyDGTHLASBKFAWFR-UHFFFAOYSA-N
XLogP3.72
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Dimethylamino)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 134524131
2-(Dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 134524190
2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one
CID 134536692
2-(Dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one
CID 134536698
2-[2-Methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 134536711
4-(4-Fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one
CID 134536713
2-(Dimethylamino)-4-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]benzo[e]benzimidazol-5-one
CID 142354673
2-(Dimethylamino)-4-(2-fluorophenyl)benzo[e]benzimidazol-5-one
CID 142354719
2-Morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 142354730
2-(4-Methylpiperazin-1-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 146233040
2-(1,4-Oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 166804052
2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one
CID 166804178

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one (CID 146232895) is 2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one is CN1CCN(C2=NC3=C(c4ccccc4C(F)(F)F)C(=O)c4ccccc4C3=N2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The InChIKey is DGTHLASBKFAWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O/c1-29-10-12-30(13-11-29)22-27-19-14-6-2-3-7-15(14)21(31)18(20(19)28-22)16-8-4-5-9-17(16)23(24,25)26/h2-9H,10-13H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
2-(4-methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one has a molecular weight of 424.43 g/mol, XLogP of 3.72, 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-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 146232895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).