(E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide

C12H17F3N4O2 — CID 146097880

IUPAC(E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCCCc1noc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O2/c1-19(2)8-4-6-10(20)16-7-3-5-9-17-11(21-18-9)12(13,14)15/h4,6H,3,5,7-8H2,1-2H3,(H,16,20)/b6-4+
InChIKeyMUXGTQHCBCOFGU-GQCTYLIASA-N
MW306.29 g/mol
LogP1.25
Rot. Bonds7

About (E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide (PubChem CID 146097880) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide
PubChem CID146097880
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name(E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCCCc1noc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O2/c1-19(2)8-4-6-10(20)16-7-3-5-9-17-11(21-18-9)12(13,14)15/h4,6H,3,5,7-8H2,1-2H3,(H,16,20)/b6-4+
InChIKeyMUXGTQHCBCOFGU-GQCTYLIASA-N
XLogP1.25
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide (CID 146097880) is (E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide is CN(C)C/C=C/C(=O)NCCCc1noc(C(F)(F)F)n1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide?
The InChIKey is MUXGTQHCBCOFGU-GQCTYLIASA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-19(2)8-4-6-10(20)16-7-3-5-9-17-11(21-18-9)12(13,14)15/h4,6H,3,5,7-8H2,1-2H3,(H,16,20)/b6-4+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide has a molecular weight of 306.29 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]but-2-enamide is sourced from PubChem (CID 146097880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).