4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C14H12F3N3O4 — CID 20864769

IUPAC4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)c1onc(C(=O)Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C14H12F3N3O4/c1-7(2)12-11(20(22)23)10(19-24-12)13(21)18-9-6-4-3-5-8(9)14(15,16)17/h3-7H,1-2H3,(H,18,21)
InChIKeyYSGJYCOPUXNGPP-UHFFFAOYSA-N
MW343.26 g/mol
LogP3.98
Rot. Bonds4

About 4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 20864769) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is 4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID20864769
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Name4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)c1onc(C(=O)Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C14H12F3N3O4/c1-7(2)12-11(20(22)23)10(19-24-12)13(21)18-9-6-4-3-5-8(9)14(15,16)17/h3-7H,1-2H3,(H,18,21)
InChIKeyYSGJYCOPUXNGPP-UHFFFAOYSA-N
XLogP3.98
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 110860744
3-methoxy-4-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19510890
4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 135829889
5-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254461
5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 135413583
6-propan-2-yl-N-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 113200454
4-[(2-methoxyphenoxy)methyl]-5-methyl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442790
1-(4-chlorophenyl)-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16652149
5-amino-1-(3-methylphenyl)-N-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 17015713
4-chloro-3,5-dinitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3523011
4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19490391
3-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 18075195

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 20864769) is 4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is CC(C)c1onc(C(=O)Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is YSGJYCOPUXNGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4/c1-7(2)12-11(20(22)23)10(19-24-12)13(21)18-9-6-4-3-5-8(9)14(15,16)17/h3-7H,1-2H3,(H,18,21).
What are the key properties of 4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 343.26 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20864769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).