(E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide

C28H26FN3O3 — CID 87048180

IUPAC(E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)/C(=C/c3ccccc3F)C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C28H26FN3O3/c1-20(33)21-11-13-24(14-12-21)31-15-17-32(18-16-31)28(35)25(19-22-7-5-6-10-26(22)29)27(34)30-23-8-3-2-4-9-23/h2-14,19H,15-18H2,1H3,(H,30,34)/b25-19+
InChIKeySMZJWIFYEBDXPA-NCELDCMTSA-N
MW471.53 g/mol
LogP4.40
Rot. Bonds6

About (E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide

(E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide (PubChem CID 87048180) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is (E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide
PubChem CID87048180
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name(E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)/C(=C/c3ccccc3F)C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C28H26FN3O3/c1-20(33)21-11-13-24(14-12-21)31-15-17-32(18-16-31)28(35)25(19-22-7-5-6-10-26(22)29)27(34)30-23-8-3-2-4-9-23/h2-14,19H,15-18H2,1H3,(H,30,34)/b25-19+
InChIKeySMZJWIFYEBDXPA-NCELDCMTSA-N
XLogP4.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide
CID 91969849
(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide
CID 87048288
4-(4-acetylphenyl)-N-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113114215
(E)-3-(2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 110298667
1-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 43008395
(E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 110298665
(Z)-N-(4-acetylphenyl)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108856509
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-diphenylprop-2-en-1-one
CID 6294212
N-(4-acetylphenyl)-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113114241
(E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 30857317
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889083
(Z)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889084

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide?
The IUPAC name of (E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide (CID 87048180) is (E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide?
The canonical SMILES for (E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide is CC(=O)c1ccc(N2CCN(C(=O)/C(=C/c3ccccc3F)C(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide?
The InChIKey is SMZJWIFYEBDXPA-NCELDCMTSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-20(33)21-11-13-24(14-12-21)31-15-17-32(18-16-31)28(35)25(19-22-7-5-6-10-26(22)29)27(34)30-23-8-3-2-4-9-23/h2-14,19H,15-18H2,1H3,(H,30,34)/b25-19+.
What are the key properties of (E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide?
(E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide has a molecular weight of 471.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide is sourced from PubChem (CID 87048180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).