N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide

C21H14F3N3O4 — CID 55835451

IUPACN-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1cccc2c1OCO2
InChIInChI=1S/C21H14F3N3O4/c22-21(23,24)12-6-7-16-15(9-12)25-20(27(16)10-13-3-2-8-29-13)26-19(28)14-4-1-5-17-18(14)31-11-30-17/h1-9H,10-11H2,(H,25,26,28)
InChIKeyXOLKKICKMHEGSQ-UHFFFAOYSA-N
MW429.35 g/mol
LogP4.68
Rot. Bonds4

About N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide

N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide (PubChem CID 55835451) has the molecular formula C21H14F3N3O4 and a molecular weight of 429.35 g/mol. Its IUPAC name is N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide
PubChem CID55835451
Molecular FormulaC21H14F3N3O4
Molecular Weight429.35 g/mol
Exact Mass429.09
IUPAC NameN-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1cccc2c1OCO2
InChIInChI=1S/C21H14F3N3O4/c22-21(23,24)12-6-7-16-15(9-12)25-20(27(16)10-13-3-2-8-29-13)26-19(28)14-4-1-5-17-18(14)31-11-30-17/h1-9H,10-11H2,(H,25,26,28)
InChIKeyXOLKKICKMHEGSQ-UHFFFAOYSA-N
XLogP4.68
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-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-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide (CID 55835451) is N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide is O=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1cccc2c1OCO2.
What is the InChIKey of N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is XOLKKICKMHEGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O4/c22-21(23,24)12-6-7-16-15(9-12)25-20(27(16)10-13-3-2-8-29-13)26-19(28)14-4-1-5-17-18(14)31-11-30-17/h1-9H,10-11H2,(H,25,26,28).
What are the key properties of N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide?
N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 429.35 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55835451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).