(E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one

C14H24F3N3O — CID 156531106

IUPAC(E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one
SMILESCC(C)N1CCN(C(=O)/C=C/CN(C)C)[C@H](C(F)(F)F)C1
InChIInChI=1S/C14H24F3N3O/c1-11(2)19-8-9-20(12(10-19)14(15,16)17)13(21)6-5-7-18(3)4/h5-6,11-12H,7-10H2,1-4H3/b6-5+/t12-/m0/s1
InChIKeyXTEYICXNEMIFKE-FYJFLYSWSA-N
MW307.36 g/mol
LogP1.59
Rot. Bonds4

About (E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one (PubChem CID 156531106) has the molecular formula C14H24F3N3O and a molecular weight of 307.36 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one
PubChem CID156531106
Molecular FormulaC14H24F3N3O
Molecular Weight307.36 g/mol
Exact Mass307.19
IUPAC Name(E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one
SMILESCC(C)N1CCN(C(=O)/C=C/CN(C)C)[C@H](C(F)(F)F)C1
InChIInChI=1S/C14H24F3N3O/c1-11(2)19-8-9-20(12(10-19)14(15,16)17)13(21)6-5-7-18(3)4/h5-6,11-12H,7-10H2,1-4H3/b6-5+/t12-/m0/s1
InChIKeyXTEYICXNEMIFKE-FYJFLYSWSA-N
XLogP1.59
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one (CID 156531106) is (E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one is CC(C)N1CCN(C(=O)/C=C/CN(C)C)[C@H](C(F)(F)F)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one?
The InChIKey is XTEYICXNEMIFKE-FYJFLYSWSA-N. The full InChI is InChI=1S/C14H24F3N3O/c1-11(2)19-8-9-20(12(10-19)14(15,16)17)13(21)6-5-7-18(3)4/h5-6,11-12H,7-10H2,1-4H3/b6-5+/t12-/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 307.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 156531106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).