[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

C25H27FN2O4 — CID 55320952

IUPAC[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCN(Cc1ccc(F)cc1)C(=O)COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H27FN2O4/c1-27(17-20-7-10-22(26)11-8-20)24(30)18-32-25(31)21-13-15-28(16-14-21)23(29)12-9-19-5-3-2-4-6-19/h2-12,21H,13-18H2,1H3/b12-9+
InChIKeyXTILZZJZHMKDCR-FMIVXFBMSA-N
MW438.50 g/mol
LogP3.28
Rot. Bonds7

About [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 55320952) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
PubChem CID55320952
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCN(Cc1ccc(F)cc1)C(=O)COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H27FN2O4/c1-27(17-20-7-10-22(26)11-8-20)24(30)18-32-25(31)21-13-15-28(16-14-21)23(29)12-9-19-5-3-2-4-6-19/h2-12,21H,13-18H2,1H3/b12-9+
InChIKeyXTILZZJZHMKDCR-FMIVXFBMSA-N
XLogP3.28
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.28
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

N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 24641378
[2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 8676972
[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836718
N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42693660
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 8967044
N'-[2-(4-fluorophenyl)acetyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbohydrazide
CID 43005507
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 55472289
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 7991950
N-benzyl-1-[(E)-3-phenylprop-2-enoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 51323600
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
N-methyl-N-(2-methylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 134058612
(1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 46792726

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (CID 55320952) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is CN(Cc1ccc(F)cc1)C(=O)COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is XTILZZJZHMKDCR-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-27(17-20-7-10-22(26)11-8-20)24(30)18-32-25(31)21-13-15-28(16-14-21)23(29)12-9-19-5-3-2-4-6-19/h2-12,21H,13-18H2,1H3/b12-9+.
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 438.50 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 55320952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).