(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide

C23H26FN3O3 — CID 9082041

IUPAC(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H26FN3O3/c1-30-21-9-2-18(3-10-21)4-11-22(28)25-13-12-23(29)27-16-14-26(15-17-27)20-7-5-19(24)6-8-20/h2-11H,12-17H2,1H3,(H,25,28)/b11-4+
InChIKeyUXZRPOSRZXREPF-NYYWCZLTSA-N
MW411.48 g/mol
LogP2.70
Rot. Bonds7

About (E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 9082041) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is (E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID9082041
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H26FN3O3/c1-30-21-9-2-18(3-10-21)4-11-22(28)25-13-12-23(29)27-16-14-26(15-17-27)20-7-5-19(24)6-8-20/h2-11H,12-17H2,1H3,(H,25,28)/b11-4+
InChIKeyUXZRPOSRZXREPF-NYYWCZLTSA-N
XLogP2.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109025121
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169577
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-(methylamino)butanamide
CID 119858786
(E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide
CID 8642433
(E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide
CID 39993399
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
4-fluoro-N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55956692
(Z)-3-(3-fluoro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
CID 97455101
N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]-4-methoxybenzohydrazide
CID 4528259
(E)-3-(4-fluorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 30885116
(E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide
CID 9226275

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 9082041) is (E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is UXZRPOSRZXREPF-NYYWCZLTSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-30-21-9-2-18(3-10-21)4-11-22(28)25-13-12-23(29)27-16-14-26(15-17-27)20-7-5-19(24)6-8-20/h2-11H,12-17H2,1H3,(H,25,28)/b11-4+.
What are the key properties of (E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 411.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9082041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).