3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C21H18ClF3N2O5 — CID 162333534

IUPAC3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(NC(=O)c2cc(-c3ccccc3Cl)no2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17ClN2O3.C2HF3O2/c1-12(2)24-14-9-7-13(8-10-14)21-19(23)18-11-17(22-25-18)15-5-3-4-6-16(15)20;3-2(4,5)1(6)7/h3-12H,1-2H3,(H,21,23);(H,6,7)
InChIKeyMIGWMAPRBXXYHV-UHFFFAOYSA-N
MW470.83 g/mol
LogP5.67
Rot. Bonds5

About 3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162333534) has the molecular formula C21H18ClF3N2O5 and a molecular weight of 470.83 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID162333534
Molecular FormulaC21H18ClF3N2O5
Molecular Weight470.83 g/mol
Exact Mass470.09
IUPAC Name3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(NC(=O)c2cc(-c3ccccc3Cl)no2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17ClN2O3.C2HF3O2/c1-12(2)24-14-9-7-13(8-10-14)21-19(23)18-11-17(22-25-18)15-5-3-4-6-16(15)20;3-2(4,5)1(6)7/h3-12H,1-2H3,(H,21,23);(H,6,7)
InChIKeyMIGWMAPRBXXYHV-UHFFFAOYSA-N
XLogP5.67
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-N'-(4-propan-2-yloxyphenyl)propanediamide
CID 108946631
2-[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]sulfanyl-N-phenylacetamide
CID 7746770
3-methyl-N-[4-(2-phenoxyethoxy)phenyl]-1,2-oxazole-5-carboxamide
CID 43911371
6-(benzylamino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109346565
3-(2-chlorophenyl)-N-(4-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46920056
4-(2-chlorophenyl)-3-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxybutanoic acid
CID 71479321
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 55666411
methyl (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352515
3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxamide
CID 46273326
2-(2-chlorophenoxy)-N-(4-propan-2-yloxyphenyl)propanamide
CID 17340245
(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67352769
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 59631838

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 162333534) is 3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc(NC(=O)c2cc(-c3ccccc3Cl)no2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MIGWMAPRBXXYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3.C2HF3O2/c1-12(2)24-14-9-7-13(8-10-14)21-19(23)18-11-17(22-25-18)15-5-3-4-6-16(15)20;3-2(4,5)1(6)7/h3-12H,1-2H3,(H,21,23);(H,6,7).
What are the key properties of 3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 470.83 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162333534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).