N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide

C23H16F3N3O3 — CID 55909495

IUPACN-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1cccc2c1OCO2
InChIInChI=1S/C23H16F3N3O3/c24-23(25,26)22-27-16-10-9-14(11-17(16)28-22)19(13-5-2-1-3-6-13)29-21(30)15-7-4-8-18-20(15)32-12-31-18/h1-11,19H,12H2,(H,27,28)(H,29,30)
InChIKeyZOVMLOPHJKZLAB-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.83
Rot. Bonds4

About N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide

N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 55909495) has the molecular formula C23H16F3N3O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID55909495
Molecular FormulaC23H16F3N3O3
Molecular Weight439.39 g/mol
Exact Mass439.11
IUPAC NameN-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1cccc2c1OCO2
InChIInChI=1S/C23H16F3N3O3/c24-23(25,26)22-27-16-10-9-14(11-17(16)28-22)19(13-5-2-1-3-6-13)29-21(30)15-7-4-8-18-20(15)32-12-31-18/h1-11,19H,12H2,(H,27,28)(H,29,30)
InChIKeyZOVMLOPHJKZLAB-UHFFFAOYSA-N
XLogP4.83
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-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 N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide (CID 55909495) is N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide is O=C(NC(c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1cccc2c1OCO2.
What is the InChIKey of N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is ZOVMLOPHJKZLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3/c24-23(25,26)22-27-16-10-9-14(11-17(16)28-22)19(13-5-2-1-3-6-13)29-21(30)15-7-4-8-18-20(15)32-12-31-18/h1-11,19H,12H2,(H,27,28)(H,29,30).
What are the key properties of N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 439.39 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55909495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).