(E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C19H18F3N5O2 — CID 176734369

IUPAC(E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2ncnc2C12CC2
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)14-4-1-13(2-5-14)3-6-15(28)23-11-16(29)26-9-10-27-17(24-12-25-27)18(26)7-8-18/h1-6,12H,7-11H2,(H,23,28)/b6-3+
InChIKeyYBMXPHWAYOEEOU-ZZXKWVIFSA-N
MW405.38 g/mol
LogP1.96
Rot. Bonds4

About (E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734369) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is (E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734369
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name(E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2ncnc2C12CC2
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)14-4-1-13(2-5-14)3-6-15(28)23-11-16(29)26-9-10-27-17(24-12-25-27)18(26)7-8-18/h1-6,12H,7-11H2,(H,23,28)/b6-3+
InChIKeyYBMXPHWAYOEEOU-ZZXKWVIFSA-N
XLogP1.96
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734369) is (E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2ncnc2C12CC2.
What is the InChIKey of (E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is YBMXPHWAYOEEOU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c20-19(21,22)14-4-1-13(2-5-14)3-6-15(28)23-11-16(29)26-9-10-27-17(24-12-25-27)18(26)7-8-18/h1-6,12H,7-11H2,(H,23,28)/b6-3+.
What are the key properties of (E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 405.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-oxo-2-spiro[5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-8,1'-cyclopropane]-7-ylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).