5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide

C23H23F3N2O2 — CID 46096938

IUPAC5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccc(C(C)(C)C)cc2)c1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O2/c1-14-19(20(30-28-14)16-7-11-17(12-8-16)22(2,3)4)21(29)27-13-15-5-9-18(10-6-15)23(24,25)26/h5-12H,13H2,1-4H3,(H,27,29)
InChIKeyCRFFHHWFHXLEFI-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.90
Rot. Bonds4

About 5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide

5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide (PubChem CID 46096938) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
PubChem CID46096938
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccc(C(C)(C)C)cc2)c1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O2/c1-14-19(20(30-28-14)16-7-11-17(12-8-16)22(2,3)4)21(29)27-13-15-5-9-18(10-6-15)23(24,25)26/h5-12H,13H2,1-4H3,(H,27,29)
InChIKeyCRFFHHWFHXLEFI-UHFFFAOYSA-N
XLogP5.90
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-methyl-5-pyridin-3-yl-1,2-oxazole-4-carboxamide
CID 46093945
5-(4-bromophenyl)-3-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 110677073
3-tert-butyl-5-methyl-N-[(4-methylphenyl)methyl]-1,2-oxazole-4-carboxamide
CID 110409295
3-methyl-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
CID 166330669
2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]furan-3-carboxamide
CID 25402935
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
3-methyl-5-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 46093867
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 107231954
N-[[4-(furan-3-yl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 119103341
1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone
CID 118567262
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 46096909

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide (CID 46096938) is 5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide is Cc1noc(-c2ccc(C(C)(C)C)cc2)c1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide?
The InChIKey is CRFFHHWFHXLEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-14-19(20(30-28-14)16-7-11-17(12-8-16)22(2,3)4)21(29)27-13-15-5-9-18(10-6-15)23(24,25)26/h5-12H,13H2,1-4H3,(H,27,29).
What are the key properties of 5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide?
5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46096938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).