1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one

C17H17F3N2O2 — CID 167951325

IUPAC1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)C2CC21
InChIInChI=1S/C17H17F3N2O2/c1-2-15(23)21-7-8-22(14-10-13(14)21)16(24)9-11-3-5-12(6-4-11)17(18,19)20/h2-6,13-14H,1,7-10H2
InChIKeyRJBJYPXLEFARGM-UHFFFAOYSA-N
MW338.33 g/mol
LogP2.25
Rot. Bonds3

About 1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one

1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one (PubChem CID 167951325) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
PubChem CID167951325
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)C2CC21
InChIInChI=1S/C17H17F3N2O2/c1-2-15(23)21-7-8-22(14-10-13(14)21)16(24)9-11-3-5-12(6-4-11)17(18,19)20/h2-6,13-14H,1,7-10H2
InChIKeyRJBJYPXLEFARGM-UHFFFAOYSA-N
XLogP2.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
CID 155732722
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
1-(6-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 67902997
1-[(3aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155344442
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid
CID 67655734
1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 129353255
1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 169205409
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 67902995
1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidin-1-yl]prop-2-en-1-one
CID 171093201

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one (CID 167951325) is 1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)C2CC21.
What is the InChIKey of 1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one?
The InChIKey is RJBJYPXLEFARGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-2-15(23)21-7-8-22(14-10-13(14)21)16(24)9-11-3-5-12(6-4-11)17(18,19)20/h2-6,13-14H,1,7-10H2.
What are the key properties of 1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one?
1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one has a molecular weight of 338.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167951325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).