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

C20H20F3N5O2 — CID 18334854

IUPAC3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)13-28-16-7-8-24-11-17(16)27(19(28)30)12-18-25-14-5-1-2-6-15(14)26(18)9-3-4-10-29/h1-2,5-8,11,29H,3-4,9-10,12-13H2
InChIKeyJVDFNTLWAQQNCE-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.93
Rot. Bonds7

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

3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 18334854) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID18334854
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)13-28-16-7-8-24-11-17(16)27(19(28)30)12-18-25-14-5-1-2-6-15(14)26(18)9-3-4-10-29/h1-2,5-8,11,29H,3-4,9-10,12-13H2
InChIKeyJVDFNTLWAQQNCE-UHFFFAOYSA-N
XLogP2.93
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 18334854) is 3-[[1-(4-hydroxybutyl)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-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1CC(F)(F)F.
What is the InChIKey of 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is JVDFNTLWAQQNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)13-28-16-7-8-24-11-17(16)27(19(28)30)12-18-25-14-5-1-2-6-15(14)26(18)9-3-4-10-29/h1-2,5-8,11,29H,3-4,9-10,12-13H2.
What are the key properties of 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 419.41 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 18334854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).