1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide

C24H25N5O2 — CID 9082114

IUPAC1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1
InChIInChI=1S/C24H25N5O2/c30-23(12-11-22-18-29(27-26-22)17-19-7-3-1-4-8-19)28-15-13-20(14-16-28)24(31)25-21-9-5-2-6-10-21/h1-12,18,20H,13-17H2,(H,25,31)/b12-11+
InChIKeyKZTCRLDTRUEPNE-VAWYXSNFSA-N
MW415.50 g/mol
LogP3.22
Rot. Bonds6

About 1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide

1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 9082114) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
PubChem CID9082114
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1
InChIInChI=1S/C24H25N5O2/c30-23(12-11-22-18-29(27-26-22)17-19-7-3-1-4-8-19)28-15-13-20(14-16-28)24(31)25-21-9-5-2-6-10-21/h1-12,18,20H,13-17H2,(H,25,31)/b12-11+
InChIKeyKZTCRLDTRUEPNE-VAWYXSNFSA-N
XLogP3.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide (CID 9082114) is 1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide is O=C(Nc1ccccc1)C1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1.
What is the InChIKey of 1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is KZTCRLDTRUEPNE-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H25N5O2/c30-23(12-11-22-18-29(27-26-22)17-19-7-3-1-4-8-19)28-15-13-20(14-16-28)24(31)25-21-9-5-2-6-10-21/h1-12,18,20H,13-17H2,(H,25,31)/b12-11+.
What are the key properties of 1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 9082114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).