1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one

C20H15F3N2O2S — CID 143763281

IUPAC1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)c1nc2c(C(F)(F)F)cc(-c3ccoc3)cc2[nH]1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)15-9-13(12-6-7-27-11-12)10-16-18(15)25-19(24-16)17(26)5-1-3-14-4-2-8-28-14/h2,4,6-11H,1,3,5H2,(H,24,25)
InChIKeyZSBVCZNAXFINOC-UHFFFAOYSA-N
MW404.41 g/mol
LogP6.11
Rot. Bonds6

About 1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one

1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 143763281) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID143763281
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)c1nc2c(C(F)(F)F)cc(-c3ccoc3)cc2[nH]1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)15-9-13(12-6-7-27-11-12)10-16-18(15)25-19(24-16)17(26)5-1-3-14-4-2-8-28-14/h2,4,6-11H,1,3,5H2,(H,24,25)
InChIKeyZSBVCZNAXFINOC-UHFFFAOYSA-N
XLogP6.11
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(5-carbamimidoylthiophen-2-yl)furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 145958597
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(furan-2-yl)thiophen-2-yl]prop-2-enenitrile
CID 50943152
(E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylfuran-2-yl)prop-2-enenitrile
CID 57400217
N-(5-Benzoyl-1H-1,3-benzodiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide
CID 117795627
2-(2,3-Dihydro-1-benzofuran-5-yl)-N-[5-(thiophene-2-carbonyl)-1H-1,3-benzodiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 121333746
6-(2-furyl)-2-{[(5-methyl-1H-1,3-benzimidazol-2-yl)methyl]sulfanyl}-4-(trifluoromethyl)nicotinonitrile
CID 11838593
5-furan-3-yl-7-trifluoromethyl-1H-benzoimidazole-2-carboxylic acid
CID 57774625
5-furan-3-yl-7-trifluoromethyl-1H-benzoimidazole-2-carboxylic acid (thiophen-2-ylmethyl)-amide
CID 57774628
1-ethyl-5-(furan-3-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)benzimidazole-2-carboxamide
CID 57774711
[3-(4-Fluoro-phenyl)-pyrrolidin-1-yl]-(6-furan-3-yl-4-trifluoromethyl-1H-benzoimidazol-2-yl)-methanone
CID 57774775
1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanone
CID 71030635
[amino-[5-[5-[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]azanium
CID 172011825

Frequently Asked Questions

What is the IUPAC name of 1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one (CID 143763281) is 1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)c1nc2c(C(F)(F)F)cc(-c3ccoc3)cc2[nH]1.
What is the InChIKey of 1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is ZSBVCZNAXFINOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c21-20(22,23)15-9-13(12-6-7-27-11-12)10-16-18(15)25-19(24-16)17(26)5-1-3-14-4-2-8-28-14/h2,4,6-11H,1,3,5H2,(H,24,25).
What are the key properties of 1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one?
1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 404.41 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(furan-3-yl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 143763281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).