2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide

C21H22FN3O4 — CID 162530910

IUPAC2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(-c3cc(OC)c(O)c(O)c3F)n(C3(C)CCC3)c2c1
InChIInChI=1S/C21H22FN3O4/c1-21(7-4-8-21)25-14-9-11(20(28)23-2)5-6-13(14)24-19(25)12-10-15(29-3)17(26)18(27)16(12)22/h5-6,9-10,26-27H,4,7-8H2,1-3H3,(H,23,28)
InChIKeyLRQKEKUABFBVDA-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.52
Rot. Bonds4

About 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide

2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide (PubChem CID 162530910) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide
PubChem CID162530910
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(-c3cc(OC)c(O)c(O)c3F)n(C3(C)CCC3)c2c1
InChIInChI=1S/C21H22FN3O4/c1-21(7-4-8-21)25-14-9-11(20(28)23-2)5-6-13(14)24-19(25)12-10-15(29-3)17(26)18(27)16(12)22/h5-6,9-10,26-27H,4,7-8H2,1-3H3,(H,23,28)
InChIKeyLRQKEKUABFBVDA-UHFFFAOYSA-N
XLogP3.52
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide 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 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide (CID 162530910) is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide is CNC(=O)c1ccc2nc(-c3cc(OC)c(O)c(O)c3F)n(C3(C)CCC3)c2c1.
What is the InChIKey of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide?
The InChIKey is LRQKEKUABFBVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-21(7-4-8-21)25-14-9-11(20(28)23-2)5-6-13(14)24-19(25)12-10-15(29-3)17(26)18(27)16(12)22/h5-6,9-10,26-27H,4,7-8H2,1-3H3,(H,23,28).
What are the key properties of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide?
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162530910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).