2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C20H13F3N4O — CID 154774053

IUPAC2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cccc(C(F)(F)F)c1)C(=O)N1CCn2c1nc1ccccc12
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)15-5-3-4-13(11-15)10-14(12-24)18(28)27-9-8-26-17-7-2-1-6-16(17)25-19(26)27/h1-7,10-11H,8-9H2
InChIKeyZPCAYJHYGMHCGZ-UHFFFAOYSA-N
MW382.35 g/mol
LogP4.01
Rot. Bonds2

About 2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 154774053) has the molecular formula C20H13F3N4O and a molecular weight of 382.35 g/mol. Its IUPAC name is 2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID154774053
Molecular FormulaC20H13F3N4O
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cccc(C(F)(F)F)c1)C(=O)N1CCn2c1nc1ccccc12
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)15-5-3-4-13(11-15)10-14(12-24)18(28)27-9-8-26-17-7-2-1-6-16(17)25-19(26)27/h1-7,10-11H,8-9H2
InChIKeyZPCAYJHYGMHCGZ-UHFFFAOYSA-N
XLogP4.01
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 154774053) is 2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC(=Cc1cccc(C(F)(F)F)c1)C(=O)N1CCn2c1nc1ccccc12.
What is the InChIKey of 2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is ZPCAYJHYGMHCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O/c21-20(22,23)15-5-3-4-13(11-15)10-14(12-24)18(28)27-9-8-26-17-7-2-1-6-16(17)25-19(26)27/h1-7,10-11H,8-9H2.
What are the key properties of 2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 382.35 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 154774053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).