N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H16F3N3O4 — CID 17410225

IUPACN-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)14-4-5-17-16(11-14)26-21(28(17)12-15-2-1-7-30-15)27-20(29)13-3-6-18-19(10-13)32-9-8-31-18/h1-7,10-11H,8-9,12H2,(H,26,27,29)
InChIKeyYDIKTDGVBGDTOQ-UHFFFAOYSA-N
MW443.38 g/mol
LogP4.72
Rot. Bonds4

About N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 17410225) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID17410225
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC NameN-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)14-4-5-17-16(11-14)26-21(28(17)12-15-2-1-7-30-15)27-20(29)13-3-6-18-19(10-13)32-9-8-31-18/h1-7,10-11H,8-9,12H2,(H,26,27,29)
InChIKeyYDIKTDGVBGDTOQ-UHFFFAOYSA-N
XLogP4.72
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-diacetamido-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]benzamide
CID 55461087
N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1,3-benzodioxole-4-carboxamide
CID 55835451
4-(ethylsulfamoyl)-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]benzamide
CID 43050553
N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzamide
CID 43050535
N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60604429
4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 43050525
N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1-phenylpyrazole-3-carboxamide
CID 55650953
N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 43050532
N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 43050556
N-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-4-fluorobenzamide
CID 90719945
2-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310275
N'-(furan-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9477205

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 17410225) is N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is YDIKTDGVBGDTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O4/c23-22(24,25)14-4-5-17-16(11-14)26-21(28(17)12-15-2-1-7-30-15)27-20(29)13-3-6-18-19(10-13)32-9-8-31-18/h1-7,10-11H,8-9,12H2,(H,26,27,29).
What are the key properties of N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 443.38 g/mol, XLogP of 4.72, 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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 17410225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).