(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C19H18F3N3O — CID 7974863

IUPAC(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H18F3N3O/c20-19(21,22)16-5-3-4-15(14-16)7-8-18(26)25-12-10-24(11-13-25)17-6-1-2-9-23-17/h1-9,14H,10-13H2/b8-7+
InChIKeyMBKVDPLPUUOLMS-BQYQJAHWSA-N
MW361.37 g/mol
LogP3.46
Rot. Bonds3

About (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 7974863) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID7974863
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H18F3N3O/c20-19(21,22)16-5-3-4-15(14-16)7-8-18(26)25-12-10-24(11-13-25)17-6-1-2-9-23-17/h1-9,14H,10-13H2/b8-7+
InChIKeyMBKVDPLPUUOLMS-BQYQJAHWSA-N
XLogP3.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Azaperone
CID 15443
Imnopitant
CID 9808518
Org-13011
CID 9907401
1-(2-Phenethyl)-4-(2-pyridyl)piperazine
CID 11000026
N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788941
1-(3-Phenylpropyl)-4-pyridin-2-ylpiperazine
CID 667735
1-(4-Methylbenzoyl)-4-(2-pyridinyl)piperazine
CID 706998
N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
CID 2741741
1-(3-Phenyl-cyclohex-3-enylmethyl)-4-pyridin-2-yl-piperazine
CID 9797733
Ethyl 4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 2928555
Phenylcarbonyl piperazine, 3
CID 2741589
1-[2-((S)-4-Phenyl-cyclohex-3-enyl)-ethyl]-4-pyridin-2-yl-piperazine
CID 10904165

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 7974863) is (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is MBKVDPLPUUOLMS-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H18F3N3O/c20-19(21,22)16-5-3-4-15(14-16)7-8-18(26)25-12-10-24(11-13-25)17-6-1-2-9-23-17/h1-9,14H,10-13H2/b8-7+.
What are the key properties of (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 361.37 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 7974863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).