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

C27H26F3N5O2 — CID 18334848

IUPAC3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3ccccc3n2CCCCOCc2ccccc2)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C27H26F3N5O2/c28-27(29,30)19-35-23-12-13-31-16-24(23)34(26(35)36)17-25-32-21-10-4-5-11-22(21)33(25)14-6-7-15-37-18-20-8-2-1-3-9-20/h1-5,8-13,16H,6-7,14-15,17-19H2
InChIKeyUPOQAVCNUWOIKF-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.16
Rot. Bonds10

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

3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 18334848) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID18334848
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3ccccc3n2CCCCOCc2ccccc2)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C27H26F3N5O2/c28-27(29,30)19-35-23-12-13-31-16-24(23)34(26(35)36)17-25-32-21-10-4-5-11-22(21)33(25)14-6-7-15-37-18-20-8-2-1-3-9-20/h1-5,8-13,16H,6-7,14-15,17-19H2
InChIKeyUPOQAVCNUWOIKF-UHFFFAOYSA-N
XLogP5.16
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 18334848) is 3-[[1-(4-phenylmethoxybutyl)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-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3ccccc3n2CCCCOCc2ccccc2)c2cnccc2n1CC(F)(F)F.
What is the InChIKey of 3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is UPOQAVCNUWOIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c28-27(29,30)19-35-23-12-13-31-16-24(23)34(26(35)36)17-25-32-21-10-4-5-11-22(21)33(25)14-6-7-15-37-18-20-8-2-1-3-9-20/h1-5,8-13,16H,6-7,14-15,17-19H2.
What are the key properties of 3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 509.53 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 18334848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).