1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide

C27H27N3O2 — CID 46693006

IUPAC1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H27N3O2/c31-26(11-8-21-4-2-1-3-5-21)30-18-14-24(15-19-30)27(32)29-25-9-6-22(7-10-25)20-23-12-16-28-17-13-23/h1-13,16-17,24H,14-15,18-20H2,(H,29,32)/b11-8+
InChIKeyGRCZXCSLCHLUNI-DHZHZOJOSA-N
MW425.53 g/mol
LogP4.56
Rot. Bonds6

About 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide

1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide (PubChem CID 46693006) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
PubChem CID46693006
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H27N3O2/c31-26(11-8-21-4-2-1-3-5-21)30-18-14-24(15-19-30)27(32)29-25-9-6-22(7-10-25)20-23-12-16-28-17-13-23/h1-13,16-17,24H,14-15,18-20H2,(H,29,32)/b11-8+
InChIKeyGRCZXCSLCHLUNI-DHZHZOJOSA-N
XLogP4.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
N-[4-(methylsulfamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26715414
1-[(E)-3-phenylprop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26500394
N-(3-fluoro-4-imidazol-1-ylphenyl)-1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 55855989
propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate
CID 26199089
1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide
CID 43064665
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 9361387
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
N-[6-(2-methoxyethoxy)-3-pyridinyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 43069850
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55497099
1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17491972

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide (CID 46693006) is 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide is O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is GRCZXCSLCHLUNI-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-26(11-8-21-4-2-1-3-5-21)30-18-14-24(15-19-30)27(32)29-25-9-6-22(7-10-25)20-23-12-16-28-17-13-23/h1-13,16-17,24H,14-15,18-20H2,(H,29,32)/b11-8+.
What are the key properties of 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide?
1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 46693006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).