1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

C20H13F3N4O — CID 155516366

IUPAC1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C20H13F3N4O/c1-28-13-8-6-12(7-9-13)25-18-10-15(20(21,22)23)14(11-24)19-26-16-4-2-3-5-17(16)27(18)19/h2-10,25H,1H3
InChIKeyCZVMMCMUZLEGIM-UHFFFAOYSA-N
MW382.35 g/mol
LogP5.13
Rot. Bonds3

About 1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 155516366) has the molecular formula C20H13F3N4O and a molecular weight of 382.35 g/mol. Its IUPAC name is 1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID155516366
Molecular FormulaC20H13F3N4O
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C20H13F3N4O/c1-28-13-8-6-12(7-9-13)25-18-10-15(20(21,22)23)14(11-24)19-26-16-4-2-3-5-17(16)27(18)19/h2-10,25H,1H3
InChIKeyCZVMMCMUZLEGIM-UHFFFAOYSA-N
XLogP5.13
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 155516366) is 1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is COc1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1.
What is the InChIKey of 1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is CZVMMCMUZLEGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O/c1-28-13-8-6-12(7-9-13)25-18-10-15(20(21,22)23)14(11-24)19-26-16-4-2-3-5-17(16)27(18)19/h2-10,25H,1H3.
What are the key properties of 1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 382.35 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 155516366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).