(E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C18H15F6N5O2 — CID 176734335

IUPAC(E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(F)(F)F)nc2C1
InChIInChI=1S/C18H15F6N5O2/c19-17(20,21)12-4-1-11(2-5-12)3-6-14(30)25-9-15(31)28-7-8-29-13(10-28)26-16(27-29)18(22,23)24/h1-6H,7-10H2,(H,25,30)/b6-3+
InChIKeyRYSMHXJEISNQTO-ZZXKWVIFSA-N
MW447.34 g/mol
LogP2.49
Rot. Bonds4

About (E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734335) has the molecular formula C18H15F6N5O2 and a molecular weight of 447.34 g/mol. Its IUPAC name is (E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734335
Molecular FormulaC18H15F6N5O2
Molecular Weight447.34 g/mol
Exact Mass447.11
IUPAC Name(E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(F)(F)F)nc2C1
InChIInChI=1S/C18H15F6N5O2/c19-17(20,21)12-4-1-11(2-5-12)3-6-14(30)25-9-15(31)28-7-8-29-13(10-28)26-16(27-29)18(22,23)24/h1-6H,7-10H2,(H,25,30)/b6-3+
InChIKeyRYSMHXJEISNQTO-ZZXKWVIFSA-N
XLogP2.49
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734335) is (E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(F)(F)F)nc2C1.
What is the InChIKey of (E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is RYSMHXJEISNQTO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H15F6N5O2/c19-17(20,21)12-4-1-11(2-5-12)3-6-14(30)25-9-15(31)28-7-8-29-13(10-28)26-16(27-29)18(22,23)24/h1-6H,7-10H2,(H,25,30)/b6-3+.
What are the key properties of (E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-oxo-2-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 447.34 g/mol, XLogP of 2.49, 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-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).