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

C17H20ClF3N2O — CID 55587289

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCC(C)N1CCN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20ClF3N2O/c1-12(2)22-7-9-23(10-8-22)16(24)6-4-13-3-5-15(18)14(11-13)17(19,20)21/h3-6,11-12H,7-10H2,1-2H3/b6-4+
InChIKeyQZVNQVBKASQKFX-GQCTYLIASA-N
MW360.81 g/mol
LogP3.92
Rot. Bonds3

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

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 55587289) has the molecular formula C17H20ClF3N2O and a molecular weight of 360.81 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID55587289
Molecular FormulaC17H20ClF3N2O
Molecular Weight360.81 g/mol
Exact Mass360.12
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCC(C)N1CCN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20ClF3N2O/c1-12(2)22-7-9-23(10-8-22)16(24)6-4-13-3-5-15(18)14(11-13)17(19,20)21/h3-6,11-12H,7-10H2,1-2H3/b6-4+
InChIKeyQZVNQVBKASQKFX-GQCTYLIASA-N
XLogP3.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 126775563
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
CID 56533967
(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 115342949
2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761944
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
ethyl 4-[(E)-3-[4-[4-[(E)-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 151225723
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-piperidin-1-ylprop-2-enamide
CID 9271811
1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54161541
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide
CID 111429005
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 55338866
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methoxybutan-2-yl)prop-2-enamide
CID 60618990

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 55587289) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one is CC(C)N1CCN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is QZVNQVBKASQKFX-GQCTYLIASA-N. The full InChI is InChI=1S/C17H20ClF3N2O/c1-12(2)22-7-9-23(10-8-22)16(24)6-4-13-3-5-15(18)14(11-13)17(19,20)21/h3-6,11-12H,7-10H2,1-2H3/b6-4+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 360.81 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 55587289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).