5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide

C20H21F3N4O4 — CID 162669293

IUPAC5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChIInChI=1S/C20H21F3N4O4/c1-4-24-18(28)15-10-14(30-26-15)6-5-7-29-16-11(2)8-13(9-12(16)3)17-25-19(31-27-17)20(21,22)23/h8-10H,4-7H2,1-3H3,(H,24,28)
InChIKeyIEYKVKKYHMNFOC-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.12
Rot. Bonds8

About 5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide

5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 162669293) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is 5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide
PubChem CID162669293
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChIInChI=1S/C20H21F3N4O4/c1-4-24-18(28)15-10-14(30-26-15)6-5-7-29-16-11(2)8-13(9-12(16)3)17-25-19(31-27-17)20(21,22)23/h8-10H,4-7H2,1-3H3,(H,24,28)
InChIKeyIEYKVKKYHMNFOC-UHFFFAOYSA-N
XLogP4.12
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 162667897
3-[4-[3-[3-[2-[2-[[4-[2-[2-[[5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethoxymethyl]-1,2-oxazol-5-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 11170674
4-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 169006546
ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate
CID 162668207
ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate
CID 162676778
3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449151
3-[3,5-dimethyl-4-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582586
3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582280
3-[3,5-dimethyl-4-[3-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71581777
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole
CID 10472731
3-[6-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propoxy]-5-fluoro-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449116
3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 19082054

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide (CID 162669293) is 5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide is CCNC(=O)c1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1.
What is the InChIKey of 5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide?
The InChIKey is IEYKVKKYHMNFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-4-24-18(28)15-10-14(30-26-15)6-5-7-29-16-11(2)8-13(9-12(16)3)17-25-19(31-27-17)20(21,22)23/h8-10H,4-7H2,1-3H3,(H,24,28).
What are the key properties of 5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide?
5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162669293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).