4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid

C22H20F3N3O3 — CID 175276062

IUPAC4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nc(C)n(-c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20F3N3O3/c1-12(15-4-6-16(7-5-15)21(30)31)27-20(29)19-13(2)26-14(3)28(19)18-10-8-17(9-11-18)22(23,24)25/h4-12H,1-3H3,(H,27,29)(H,30,31)/t12-/m0/s1
InChIKeyJAZXQTJMNMXWDJ-LBPRGKRZSA-N
MW431.41 g/mol
LogP4.70
Rot. Bonds5

About 4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 175276062) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID175276062
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nc(C)n(-c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20F3N3O3/c1-12(15-4-6-16(7-5-15)21(30)31)27-20(29)19-13(2)26-14(3)28(19)18-10-8-17(9-11-18)22(23,24)25/h4-12H,1-3H3,(H,27,29)(H,30,31)/t12-/m0/s1
InChIKeyJAZXQTJMNMXWDJ-LBPRGKRZSA-N
XLogP4.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276070
4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276056
4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030809
4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529786
4-[1-[[5-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175206160
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573
4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
CID 175353078
4-[1-[[3-[2-(4-chlorophenyl)ethyl]-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276049
4-[(1S)-1-[[5-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155559571
4-(2,5-dimethylpyrrol-1-yl)-N-(1-pyridin-4-ylethyl)benzamide
CID 24639260
N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]furan-3-carboxamide
CID 37354271
4-[(1S)-1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
CID 172833923

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid (CID 175276062) is 4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1nc(C)n(-c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is JAZXQTJMNMXWDJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-12(15-4-6-16(7-5-15)21(30)31)27-20(29)19-13(2)26-14(3)28(19)18-10-8-17(9-11-18)22(23,24)25/h4-12H,1-3H3,(H,27,29)(H,30,31)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 431.41 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175276062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).