4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid

C21H14F3N3O3 — CID 67422081

IUPAC4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid
SMILESCc1onc(-c2ccccc2)c1-c1cn(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)n1
InChIInChI=1S/C21H14F3N3O3/c1-12-17(18(26-30-12)13-5-3-2-4-6-13)16-11-27(19(25-16)20(28)29)15-9-7-14(8-10-15)21(22,23)24/h2-11H,1H3,(H,28,29)
InChIKeyRROZKRLZUVZVQI-UHFFFAOYSA-N
MW413.36 g/mol
LogP5.22
Rot. Bonds4

About 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid

4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid (PubChem CID 67422081) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid
PubChem CID67422081
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid
SMILESCc1onc(-c2ccccc2)c1-c1cn(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)n1
InChIInChI=1S/C21H14F3N3O3/c1-12-17(18(26-30-12)13-5-3-2-4-6-13)16-11-27(19(25-16)20(28)29)15-9-7-14(8-10-15)21(22,23)24/h2-11H,1H3,(H,28,29)
InChIKeyRROZKRLZUVZVQI-UHFFFAOYSA-N
XLogP5.22
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-3-phenyl-4-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-1,2-oxazole
CID 23725748
4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzoic acid
CID 58833412
4-[2-(ethoxymethyl)-1-(4-nitrophenyl)imidazol-4-yl]-5-methyl-3-phenyl-1,2-oxazole
CID 67420517
5-methyl-3-phenyl-4-(6-pyrrol-1-ylimidazo[1,2-a]pyridin-2-yl)-1,2-oxazole
CID 24739643
3-phenyl-5-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-1,2-oxazole
CID 25130781
4-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]imidazol-1-yl]benzoic acid
CID 67419925
[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)imidazol-1-yl]phenyl]carbamic acid
CID 67422146
5-methyl-4-[2-[(4-methylphenyl)methoxymethyl]-1-(4-nitrophenyl)imidazol-4-yl]-3-phenyl-1,2-oxazole
CID 23725536
N,5-dimethyl-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
CID 31619587
5-methyl-3-phenyl-4-quinolin-2-yl-1,2-oxazole
CID 22081680
3-(4-fluorophenyl)-5-methyl-4-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-1,2-oxazole
CID 23725803
3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole
CID 155954349

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid?
The IUPAC name of 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid (CID 67422081) is 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid?
The canonical SMILES for 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid is Cc1onc(-c2ccccc2)c1-c1cn(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)n1.
What is the InChIKey of 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid?
The InChIKey is RROZKRLZUVZVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c1-12-17(18(26-30-12)13-5-3-2-4-6-13)16-11-27(19(25-16)20(28)29)15-9-7-14(8-10-15)21(22,23)24/h2-11H,1H3,(H,28,29).
What are the key properties of 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid?
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid has a molecular weight of 413.36 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 67422081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).