N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide

C18H16F3N3O4 — CID 166851152

IUPACN-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide
SMILESCON(C(=O)C=C=CC(C)=O)C(C)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H16F3N3O4/c1-11(25)5-4-6-15(26)24(27-3)12(2)13-7-9-14(10-8-13)16-22-17(28-23-16)18(19,20)21/h5-10,12H,1-3H3
InChIKeyWMGCHLFPNGSQDO-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.51
Rot. Bonds6

About N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide

N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide (PubChem CID 166851152) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide.

Molecular Properties

Compound NameN-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide
PubChem CID166851152
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC NameN-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide
SMILESCON(C(=O)C=C=CC(C)=O)C(C)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H16F3N3O4/c1-11(25)5-4-6-15(26)24(27-3)12(2)13-7-9-14(10-8-13)16-22-17(28-23-16)18(19,20)21/h5-10,12H,1-3H3
InChIKeyWMGCHLFPNGSQDO-UHFFFAOYSA-N
XLogP3.51
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]acetamide
CID 166851163
(E)-N-methoxy-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hex-4-enamide
CID 166851162
5-chloro-4-fluoro-N-methoxy-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pentanamide
CID 166653752
[(1R)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] carbamate
CID 142514355
2-methoxy-N-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 153313568
methyl N-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate
CID 151854523
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol
CID 155192965
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
4-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentanamide
CID 178181266
1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea
CID 146521209
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768296
1-methoxy-3-methyl-3-propan-2-yl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521098

Frequently Asked Questions

What is the IUPAC name of N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide?
The IUPAC name of N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide (CID 166851152) is N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide.
What is the SMILES notation for N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide?
The canonical SMILES for N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide is CON(C(=O)C=C=CC(C)=O)C(C)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide?
The InChIKey is WMGCHLFPNGSQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c1-11(25)5-4-6-15(26)24(27-3)12(2)13-7-9-14(10-8-13)16-22-17(28-23-16)18(19,20)21/h5-10,12H,1-3H3.
What are the key properties of N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide?
N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide has a molecular weight of 395.34 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-5-oxo-N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]hexa-2,3-dienamide is sourced from PubChem (CID 166851152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).