(E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C18H18F3N5O2 — CID 176734289

IUPAC(E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCCn2ncnc2C1
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)14-5-2-13(3-6-14)4-7-16(27)22-10-17(28)25-8-1-9-26-15(11-25)23-12-24-26/h2-7,12H,1,8-11H2,(H,22,27)/b7-4+
InChIKeyJBACUKMBUAUEMP-QPJJXVBHSA-N
MW393.37 g/mol
LogP1.86
Rot. Bonds4

About (E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734289) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is (E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734289
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name(E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCCn2ncnc2C1
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)14-5-2-13(3-6-14)4-7-16(27)22-10-17(28)25-8-1-9-26-15(11-25)23-12-24-26/h2-7,12H,1,8-11H2,(H,22,27)/b7-4+
InChIKeyJBACUKMBUAUEMP-QPJJXVBHSA-N
XLogP1.86
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 51.86
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-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734289) is (E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCCn2ncnc2C1.
What is the InChIKey of (E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is JBACUKMBUAUEMP-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c19-18(20,21)14-5-2-13(3-6-14)4-7-16(27)22-10-17(28)25-8-1-9-26-15(11-25)23-12-24-26/h2-7,12H,1,8-11H2,(H,22,27)/b7-4+.
What are the key properties of (E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-oxo-2-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 393.37 g/mol, XLogP of 1.86, 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-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).