2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one

C24H25F3N4O — CID 166804178

IUPAC2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one
SMILESCC/C=C\C=C(/CC1=C2N=C(N3CCN(C)CC3)N=C2c2ccccc2C1=O)C(F)(F)F
InChIInChI=1S/C24H25F3N4O/c1-3-4-5-8-16(24(25,26)27)15-19-21-20(17-9-6-7-10-18(17)22(19)32)28-23(29-21)31-13-11-30(2)12-14-31/h4-10H,3,11-15H2,1-2H3/b5-4-,16-8+
InChIKeyRTNCRIAVJWZABG-GJEPDWHPSA-N
MW442.49 g/mol
LogP4.39
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one

2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one (PubChem CID 166804178) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one
PubChem CID166804178
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one
SMILESCC/C=C\C=C(/CC1=C2N=C(N3CCN(C)CC3)N=C2c2ccccc2C1=O)C(F)(F)F
InChIInChI=1S/C24H25F3N4O/c1-3-4-5-8-16(24(25,26)27)15-19-21-20(17-9-6-7-10-18(17)22(19)32)28-23(29-21)31-13-11-30(2)12-14-31/h4-10H,3,11-15H2,1-2H3/b5-4-,16-8+
InChIKeyRTNCRIAVJWZABG-GJEPDWHPSA-N
XLogP4.39
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one (CID 166804178) is 2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one is CC/C=C\C=C(/CC1=C2N=C(N3CCN(C)CC3)N=C2c2ccccc2C1=O)C(F)(F)F.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one?
The InChIKey is RTNCRIAVJWZABG-GJEPDWHPSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-3-4-5-8-16(24(25,26)27)15-19-21-20(17-9-6-7-10-18(17)22(19)32)28-23(29-21)31-13-11-30(2)12-14-31/h4-10H,3,11-15H2,1-2H3/b5-4-,16-8+.
What are the key properties of 2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one?
2-(4-methylpiperazin-1-yl)-4-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one has a molecular weight of 442.49 g/mol, XLogP of 4.39, 4 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-[(2E,4Z)-2-(trifluoromethyl)hepta-2,4-dienyl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 166804178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).