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

C18H18F3N5O2 — CID 176734238

IUPAC(E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2nncn2CC1
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)14-4-1-13(2-5-14)3-6-16(27)22-11-17(28)25-8-7-15-24-23-12-26(15)10-9-25/h1-6,12H,7-11H2,(H,22,27)/b6-3+
InChIKeyXAJIMFOUMQWIBP-ZZXKWVIFSA-N
MW393.37 g/mol
LogP1.51
Rot. Bonds4

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

(E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734238) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is (E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734238
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name(E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2nncn2CC1
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)14-4-1-13(2-5-14)3-6-16(27)22-11-17(28)25-8-7-15-24-23-12-26(15)10-9-25/h1-6,12H,7-11H2,(H,22,27)/b6-3+
InChIKeyXAJIMFOUMQWIBP-ZZXKWVIFSA-N
XLogP1.51
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 ≤ 51.51
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-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

7-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26355655
(E)-N-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734240
(E)-N-[2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734252
(E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734281
(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
(E)-N-[2-(6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734313
(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
(E)-N-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734336
(E)-N-[2-[(8R)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734366
N-methyl-7-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxamide
CID 176734367
N,N-dimethyl-7-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxamide
CID 176734368
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734238) is (E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2nncn2CC1.
What is the InChIKey of (E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is XAJIMFOUMQWIBP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c19-18(20,21)14-4-1-13(2-5-14)3-6-16(27)22-11-17(28)25-8-7-15-24-23-12-26(15)10-9-25/h1-6,12H,7-11H2,(H,22,27)/b6-3+.
What are the key properties of (E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-oxo-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 393.37 g/mol, XLogP of 1.51, 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-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).