1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide

C26H28N6O3 — CID 43064665

IUPAC1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)n1cncn1
InChIInChI=1S/C26H28N6O3/c1-19(32-18-27-17-28-32)25(34)29-22-8-10-23(11-9-22)30-26(35)21-13-15-31(16-14-21)24(33)12-7-20-5-3-2-4-6-20/h2-12,17-19,21H,13-16H2,1H3,(H,29,34)(H,30,35)/b12-7+
InChIKeyRNYWOYDQVCMWJI-KPKJPENVSA-N
MW472.55 g/mol
LogP3.37
Rot. Bonds7

About 1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide

1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide (PubChem CID 43064665) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide
PubChem CID43064665
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)n1cncn1
InChIInChI=1S/C26H28N6O3/c1-19(32-18-27-17-28-32)25(34)29-22-8-10-23(11-9-22)30-26(35)21-13-15-31(16-14-21)24(33)12-7-20-5-3-2-4-6-20/h2-12,17-19,21H,13-16H2,1H3,(H,29,34)(H,30,35)/b12-7+
InChIKeyRNYWOYDQVCMWJI-KPKJPENVSA-N
XLogP3.37
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46693006
N-[4-(methylsulfamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26715414
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
1-[(E)-3-phenylprop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26500394
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide
CID 43064378
1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide
CID 55835452
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55497099
2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180633
1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide
CID 55761044
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084
1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86973540

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide (CID 43064665) is 1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide is CC(C(=O)Nc1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)n1cncn1.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide?
The InChIKey is RNYWOYDQVCMWJI-KPKJPENVSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-19(32-18-27-17-28-32)25(34)29-22-8-10-23(11-9-22)30-26(35)21-13-15-31(16-14-21)24(33)12-7-20-5-3-2-4-6-20/h2-12,17-19,21H,13-16H2,1H3,(H,29,34)(H,30,35)/b12-7+.
What are the key properties of 1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide?
1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 43064665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).