4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid

C21H13F3N2O3S — CID 58337818

IUPAC4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESO=C(Cc1scc(-c2nc3ccccc3n2C(F)F)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C21H13F3N2O3S/c22-12-5-3-4-11(8-12)16(27)9-17-18(20(28)29)13(10-30-17)19-25-14-6-1-2-7-15(14)26(19)21(23)24/h1-8,10,21H,9H2,(H,28,29)
InChIKeyOKXDQQWCSMCONP-UHFFFAOYSA-N
MW430.41 g/mol
LogP5.42
Rot. Bonds6

About 4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid

4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 58337818) has the molecular formula C21H13F3N2O3S and a molecular weight of 430.41 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID58337818
Molecular FormulaC21H13F3N2O3S
Molecular Weight430.41 g/mol
Exact Mass430.06
IUPAC Name4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESO=C(Cc1scc(-c2nc3ccccc3n2C(F)F)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C21H13F3N2O3S/c22-12-5-3-4-11(8-12)16(27)9-17-18(20(28)29)13(10-30-17)19-25-14-6-1-2-7-15(14)26(19)21(23)24/h1-8,10,21H,9H2,(H,28,29)
InChIKeyOKXDQQWCSMCONP-UHFFFAOYSA-N
XLogP5.42
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid with MolForge

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Related Compounds

1-Cyclohexyl-2-thien-2-YL-1H-benzimidazole-5-carboxylic acid
CID 491103
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(3-thienyl)-
CID 491116
2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 58073850
2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 88583057
wALADin1
CID 42817381
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(5-methyl-2-thienyl)-
CID 491105
1-Cyclohexyl-2-(5-ethyl-thiophen-2-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44386464
2-(5-Carboxy-thiophen-2-yl)-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 44386513
2-[2-(Thiophene-2-carbonylamino)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 90643853
2-[2-(Thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid
CID 90643854
2-[2-(Thiophene-2-carbonylamino)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxylic acid
CID 90643855
2-[2-(Thiophene-2-carbonylamino)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 90643856

Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 58337818) is 4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid is O=C(Cc1scc(-c2nc3ccccc3n2C(F)F)c1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is OKXDQQWCSMCONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O3S/c22-12-5-3-4-11(8-12)16(27)9-17-18(20(28)29)13(10-30-17)19-25-14-6-1-2-7-15(14)26(19)21(23)24/h1-8,10,21H,9H2,(H,28,29).
What are the key properties of 4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 430.41 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)benzimidazol-2-yl]-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58337818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).