(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile

C26H15F3N4O — CID 110273484

IUPAC(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)/c(=C\Nc2ccc(C(F)(F)F)cc2)c(=O)n2c1nc1ccccc12
InChIInChI=1S/C26H15F3N4O/c27-26(28,29)17-10-12-18(13-11-17)31-15-20-23(16-6-2-1-3-7-16)19(14-30)24-32-21-8-4-5-9-22(21)33(24)25(20)34/h1-13,15,31H/b20-15+
InChIKeyRSOJLTURZHXPQX-HMMYKYKNSA-N
MW456.43 g/mol
LogP4.97
Rot. Bonds3

About (2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile

(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 110273484) has the molecular formula C26H15F3N4O and a molecular weight of 456.43 g/mol. Its IUPAC name is (2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID110273484
Molecular FormulaC26H15F3N4O
Molecular Weight456.43 g/mol
Exact Mass456.12
IUPAC Name(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)/c(=C\Nc2ccc(C(F)(F)F)cc2)c(=O)n2c1nc1ccccc12
InChIInChI=1S/C26H15F3N4O/c27-26(28,29)17-10-12-18(13-11-17)31-15-20-23(16-6-2-1-3-7-16)19(14-30)24-32-21-8-4-5-9-22(21)33(24)25(20)34/h1-13,15,31H/b20-15+
InChIKeyRSOJLTURZHXPQX-HMMYKYKNSA-N
XLogP4.97
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2E)-2-(hydroxymethylidene)-1-oxo-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135496360
4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid
CID 5079058
(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 171979540
(2Z)-2-[(4-acetylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18526788
3-methyl-2-[[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]methylidene]-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3441995
1-chloro-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 53363414
N-[4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]phenyl]sulfonylacetamide
CID 21213830
4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide
CID 25040968
(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 22695945
(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid
CID 1126429
(2Z)-2-[[(5-bromo-2,1,3-benzothiadiazol-6-yl)amino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 56690443
(2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5457324

Frequently Asked Questions

What is the IUPAC name of (2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of (2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 110273484) is (2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for (2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for (2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile is N#Cc1c(-c2ccccc2)/c(=C\Nc2ccc(C(F)(F)F)cc2)c(=O)n2c1nc1ccccc12.
What is the InChIKey of (2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is RSOJLTURZHXPQX-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H15F3N4O/c27-26(28,29)17-10-12-18(13-11-17)31-15-20-23(16-6-2-1-3-7-16)19(14-30)24-32-21-8-4-5-9-22(21)33(24)25(20)34/h1-13,15,31H/b20-15+.
What are the key properties of (2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile?
(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 456.43 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 110273484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).