3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

C20H17F6N5O — CID 18334846

IUPAC3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3ccccc3n2CCCC(F)(F)F)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C20H17F6N5O/c21-19(22,23)7-3-9-29-14-5-2-1-4-13(14)28-17(29)11-30-16-10-27-8-6-15(16)31(18(30)32)12-20(24,25)26/h1-2,4-6,8,10H,3,7,9,11-12H2
InChIKeyGTOOKLHAVTVDAM-UHFFFAOYSA-N
MW457.38 g/mol
LogP4.50
Rot. Bonds6

About 3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 18334846) has the molecular formula C20H17F6N5O and a molecular weight of 457.38 g/mol. Its IUPAC name is 3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID18334846
Molecular FormulaC20H17F6N5O
Molecular Weight457.38 g/mol
Exact Mass457.13
IUPAC Name3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3ccccc3n2CCCC(F)(F)F)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C20H17F6N5O/c21-19(22,23)7-3-9-29-14-5-2-1-4-13(14)28-17(29)11-30-16-10-27-8-6-15(16)31(18(30)32)12-20(24,25)26/h1-2,4-6,8,10H,3,7,9,11-12H2
InChIKeyGTOOKLHAVTVDAM-UHFFFAOYSA-N
XLogP4.50
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 18334846) is 3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3ccccc3n2CCCC(F)(F)F)c2cnccc2n1CC(F)(F)F.
What is the InChIKey of 3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is GTOOKLHAVTVDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N5O/c21-19(22,23)7-3-9-29-14-5-2-1-4-13(14)28-17(29)11-30-16-10-27-8-6-15(16)31(18(30)32)12-20(24,25)26/h1-2,4-6,8,10H,3,7,9,11-12H2.
What are the key properties of 3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 457.38 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 18334846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).