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

C21H19F3N2O2 — CID 53382895

IUPACN-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1
InChIInChI=1S/C21H19F3N2O2/c1-2-3-13-25-19(27)17-18(14-7-5-4-6-8-14)28-20(26-17)15-9-11-16(12-10-15)21(22,23)24/h4-12H,2-3,13H2,1H3,(H,25,27)
InChIKeyOPCHFKHBCUWFOZ-UHFFFAOYSA-N
MW388.39 g/mol
LogP5.56
Rot. Bonds6

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

N-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 53382895) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is N-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID53382895
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC NameN-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1
InChIInChI=1S/C21H19F3N2O2/c1-2-3-13-25-19(27)17-18(14-7-5-4-6-8-14)28-20(26-17)15-9-11-16(12-10-15)21(22,23)24/h4-12H,2-3,13H2,1H3,(H,25,27)
InChIKeyOPCHFKHBCUWFOZ-UHFFFAOYSA-N
XLogP5.56
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 53382895) is N-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is CCCCNC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1.
What is the InChIKey of N-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is OPCHFKHBCUWFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-2-3-13-25-19(27)17-18(14-7-5-4-6-8-14)28-20(26-17)15-9-11-16(12-10-15)21(22,23)24/h4-12H,2-3,13H2,1H3,(H,25,27).
What are the key properties of N-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
N-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 53382895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).