2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide

C19H17F3N2O3 — CID 127040091

IUPAC2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)n1c(=O)oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)14-9-10-16-15(12-14)24(18(26)27-16)17(25)23-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,23,25)
InChIKeyUWYMLHBVMPCESK-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.19
Rot. Bonds5

About 2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide

2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 127040091) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide
PubChem CID127040091
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)n1c(=O)oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)14-9-10-16-15(12-14)24(18(26)27-16)17(25)23-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,23,25)
InChIKeyUWYMLHBVMPCESK-UHFFFAOYSA-N
XLogP4.19
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide (CID 127040091) is 2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide is O=C(NCCCCc1ccccc1)n1c(=O)oc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is UWYMLHBVMPCESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c20-19(21,22)14-9-10-16-15(12-14)24(18(26)27-16)17(25)23-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,23,25).
What are the key properties of 2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide?
2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 378.35 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 127040091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).