(E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one

C20H17F2N3O4 — CID 170271654

IUPAC(E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccncc1)N1CCN(C(=O)c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C20H17F2N3O4/c21-20(22)28-16-3-2-15(13-17(16)29-20)19(27)25-11-9-24(10-12-25)18(26)4-1-14-5-7-23-8-6-14/h1-8,13H,9-12H2/b4-1+
InChIKeyZYNWINZABIJIBL-DAFODLJHSA-N
MW401.37 g/mol
LogP2.40
Rot. Bonds3

About (E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one

(E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 170271654) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is (E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
PubChem CID170271654
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name(E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccncc1)N1CCN(C(=O)c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C20H17F2N3O4/c21-20(22)28-16-3-2-15(13-17(16)29-20)19(27)25-11-9-24(10-12-25)18(26)4-1-14-5-7-23-8-6-14/h1-8,13H,9-12H2/b4-1+
InChIKeyZYNWINZABIJIBL-DAFODLJHSA-N
XLogP2.40
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-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

(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 169494480
(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone
CID 172550048
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-[2-[(2R)-2-hydroxypropoxy]pyrimidine-4-carbonyl]piperazin-1-yl]prop-2-en-1-one
CID 178064956
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-[6-[(2S,3R)-3-hydroxybutan-2-yl]oxypyrimidine-4-carbonyl]piperazin-1-yl]prop-2-en-1-one
CID 178064949
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-[6-[(2S)-2-hydroxypropoxy]pyrimidine-4-carbonyl]piperazin-1-yl]prop-2-en-1-one
CID 178064953
(E)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108567719
(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 170157285
[2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone
CID 170157411
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 33137658
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 33135242

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one (CID 170271654) is (E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccncc1)N1CCN(C(=O)c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of (E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is ZYNWINZABIJIBL-DAFODLJHSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c21-20(22)28-16-3-2-15(13-17(16)29-20)19(27)25-11-9-24(10-12-25)18(26)4-1-14-5-7-23-8-6-14/h1-8,13H,9-12H2/b4-1+.
What are the key properties of (E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
(E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 401.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 170271654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).