4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid

C21H17ClF3N3O3 — CID 175276056

IUPAC4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nc(C(F)(F)F)c(C(=O)NC(C)c2ccc(C(=O)O)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClF3N3O3/c1-11(13-3-5-14(6-4-13)20(30)31)26-19(29)17-18(21(23,24)25)27-12(2)28(17)16-9-7-15(22)8-10-16/h3-11H,1-2H3,(H,26,29)(H,30,31)
InChIKeyAFUCSDUFFJIBBQ-UHFFFAOYSA-N
MW451.83 g/mol
LogP5.04
Rot. Bonds5

About 4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid

4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 175276056) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID175276056
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nc(C(F)(F)F)c(C(=O)NC(C)c2ccc(C(=O)O)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClF3N3O3/c1-11(13-3-5-14(6-4-13)20(30)31)26-19(29)17-18(21(23,24)25)27-12(2)28(17)16-9-7-15(22)8-10-16/h3-11H,1-2H3,(H,26,29)(H,30,31)
InChIKeyAFUCSDUFFJIBBQ-UHFFFAOYSA-N
XLogP5.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.83
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276062
4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276070
4-[1-[[3-[2-(4-chlorophenyl)ethyl]-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276049
methyl 4-[(1S)-1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047515
4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid
CID 162590285
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125265
4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 75290936
4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166297218
4-[1-[[5-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175206160
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125332

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid (CID 175276056) is 4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1nc(C(F)(F)F)c(C(=O)NC(C)c2ccc(C(=O)O)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is AFUCSDUFFJIBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-11(13-3-5-14(6-4-13)20(30)31)26-19(29)17-18(21(23,24)25)27-12(2)28(17)16-9-7-15(22)8-10-16/h3-11H,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 451.83 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175276056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).