[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C18H19F3N2O4 — CID 9109730

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(=O)N1CCN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H19F3N2O4/c1-13(24)22-8-10-23(11-9-22)16(25)12-27-17(26)7-4-14-2-5-15(6-3-14)18(19,20)21/h2-7H,8-12H2,1H3/b7-4+
InChIKeyFVFPCIJUUVRETA-QPJJXVBHSA-N
MW384.35 g/mol
LogP1.95
Rot. Bonds4

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 9109730) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID9109730
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(=O)N1CCN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H19F3N2O4/c1-13(24)22-8-10-23(11-9-22)16(25)12-27-17(26)7-4-14-2-5-15(6-3-14)18(19,20)21/h2-7H,8-12H2,1H3/b7-4+
InChIKeyFVFPCIJUUVRETA-QPJJXVBHSA-N
XLogP1.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 16282155
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CID 24687953
CID 24687953
CID 6011195
CID 6011195
CID 5964807
CID 5964807
CID 2387822
CID 2387822
CID 6272371
CID 6272371
CID 67083971
CID 67083971
CID 67083973
CID 67083973
CID 141612003
CID 141612003

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 9109730) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is CC(=O)N1CCN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is FVFPCIJUUVRETA-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-13(24)22-8-10-23(11-9-22)16(25)12-27-17(26)7-4-14-2-5-15(6-3-14)18(19,20)21/h2-7H,8-12H2,1H3/b7-4+.
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 384.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 9109730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).