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

C20H18F3N3O2 — CID 87024792

IUPAC(E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H18F3N3O2/c21-20(22,23)16-6-4-15(5-7-16)19(28)26-13-11-25(12-14-26)18(27)9-8-17-3-1-2-10-24-17/h1-10H,11-14H2/b9-8+
InChIKeyORLZKAPGNKJVAR-CMDGGOBGSA-N
MW389.38 g/mol
LogP3.10
Rot. Bonds3

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

(E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 87024792) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is (E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID87024792
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name(E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H18F3N3O2/c21-20(22,23)16-6-4-15(5-7-16)19(28)26-13-11-25(12-14-26)18(27)9-8-17-3-1-2-10-24-17/h1-10H,11-14H2/b9-8+
InChIKeyORLZKAPGNKJVAR-CMDGGOBGSA-N
XLogP3.10
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.10
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

(4-pyridin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950861
(E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399770
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399492
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121058164
[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108741320
(E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one
CID 45185730
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
(E)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108567719
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
2-phenoxy-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 110364837

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one (CID 87024792) is (E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccn1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ORLZKAPGNKJVAR-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c21-20(22,23)16-6-4-15(5-7-16)19(28)26-13-11-25(12-14-26)18(27)9-8-17-3-1-2-10-24-17/h1-10H,11-14H2/b9-8+.
What are the key properties of (E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 389.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 87024792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).