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

C20H19F4N5O — CID 18334851

IUPAC3-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3ccccc3n2CCCCF)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C20H19F4N5O/c21-8-3-4-10-27-15-6-2-1-5-14(15)26-18(27)12-28-17-11-25-9-7-16(17)29(19(28)30)13-20(22,23)24/h1-2,5-7,9,11H,3-4,8,10,12-13H2
InChIKeyZFHZJGWAJOWZGK-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.91
Rot. Bonds7

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

3-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 18334851) has the molecular formula C20H19F4N5O and a molecular weight of 421.40 g/mol. Its IUPAC name is 3-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID18334851
Molecular FormulaC20H19F4N5O
Molecular Weight421.40 g/mol
Exact Mass421.15
IUPAC Name3-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3ccccc3n2CCCCF)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C20H19F4N5O/c21-8-3-4-10-27-15-6-2-1-5-14(15)26-18(27)12-28-17-11-25-9-7-16(17)29(19(28)30)13-20(22,23)24/h1-2,5-7,9,11H,3-4,8,10,12-13H2
InChIKeyZFHZJGWAJOWZGK-UHFFFAOYSA-N
XLogP3.91
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 18334851) is 3-[[1-(4-fluorobutyl)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-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3ccccc3n2CCCCF)c2cnccc2n1CC(F)(F)F.
What is the InChIKey of 3-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is ZFHZJGWAJOWZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O/c21-8-3-4-10-27-15-6-2-1-5-14(15)26-18(27)12-28-17-11-25-9-7-16(17)29(19(28)30)13-20(22,23)24/h1-2,5-7,9,11H,3-4,8,10,12-13H2.
What are the key properties of 3-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
3-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 421.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 18334851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).