2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

C23H18F3N3O3S — CID 24719184

IUPAC2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(NC(=O)c1cccs1)c1nc2cc(C(=O)O)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N3O3S/c1-13(27-21(30)19-6-3-9-33-19)20-28-17-11-15(22(31)32)7-8-18(17)29(20)12-14-4-2-5-16(10-14)23(24,25)26/h2-11,13H,12H2,1H3,(H,27,30)(H,31,32)
InChIKeyWFERMVLEUKOCMK-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.35
Rot. Bonds6

About 2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 24719184) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID24719184
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC Name2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(NC(=O)c1cccs1)c1nc2cc(C(=O)O)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N3O3S/c1-13(27-21(30)19-6-3-9-33-19)20-28-17-11-15(22(31)32)7-8-18(17)29(20)12-14-4-2-5-16(10-14)23(24,25)26/h2-11,13H,12H2,1H3,(H,27,30)(H,31,32)
InChIKeyWFERMVLEUKOCMK-UHFFFAOYSA-N
XLogP5.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 7007847
N-[(1S)-1-(1-ethylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 7025686
1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 139189657
N-[(1R)-1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 7025718
N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 16973675
N-[1-(1-butylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 3243597
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
N-[(1R)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 7237096
N-[1-oxo-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]thiophene-2-carboxamide
CID 154858162
1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid
CID 42817358
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721

Frequently Asked Questions

What is the IUPAC name of 2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (CID 24719184) is 2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is CC(NC(=O)c1cccs1)c1nc2cc(C(=O)O)ccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is WFERMVLEUKOCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c1-13(27-21(30)19-6-3-9-33-19)20-28-17-11-15(22(31)32)7-8-18(17)29(20)12-14-4-2-5-16(10-14)23(24,25)26/h2-11,13H,12H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 473.48 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 24719184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).