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

C20H10F6N4O — CID 155539337

IUPAC1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(Nc2cccc(OC(F)(F)F)c2)n2c1nc1ccccc12
InChIInChI=1S/C20H10F6N4O/c21-19(22,23)14-9-17(28-11-4-3-5-12(8-11)31-20(24,25)26)30-16-7-2-1-6-15(16)29-18(30)13(14)10-27/h1-9,28H
InChIKeyJHQSWRYUFHWOIN-UHFFFAOYSA-N
MW436.32 g/mol
LogP6.02
Rot. Bonds3

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

1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 155539337) has the molecular formula C20H10F6N4O and a molecular weight of 436.32 g/mol. Its IUPAC name is 1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID155539337
Molecular FormulaC20H10F6N4O
Molecular Weight436.32 g/mol
Exact Mass436.08
IUPAC Name1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(Nc2cccc(OC(F)(F)F)c2)n2c1nc1ccccc12
InChIInChI=1S/C20H10F6N4O/c21-19(22,23)14-9-17(28-11-4-3-5-12(8-11)31-20(24,25)26)30-16-7-2-1-6-15(16)29-18(30)13(14)10-27/h1-9,28H
InChIKeyJHQSWRYUFHWOIN-UHFFFAOYSA-N
XLogP6.02
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 155539337) is 1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is N#Cc1c(C(F)(F)F)cc(Nc2cccc(OC(F)(F)F)c2)n2c1nc1ccccc12.
What is the InChIKey of 1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is JHQSWRYUFHWOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6N4O/c21-19(22,23)14-9-17(28-11-4-3-5-12(8-11)31-20(24,25)26)30-16-7-2-1-6-15(16)29-18(30)13(14)10-27/h1-9,28H.
What are the key properties of 1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 436.32 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 155539337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).