1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide

C15H16BrFN2O2 — CID 2547210

IUPAC1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIInChI=1S/C15H16BrFN2O2/c16-12-2-3-13(17)11(9-12)1-4-14(20)19-7-5-10(6-8-19)15(18)21/h1-4,9-10H,5-8H2,(H2,18,21)/b4-1+
InChIKeyGYDUHITZJLIOLS-DAFODLJHSA-N
MW355.21 g/mol
LogP2.33
Rot. Bonds3

About 1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide

1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide (PubChem CID 2547210) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is 1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide
PubChem CID2547210
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIInChI=1S/C15H16BrFN2O2/c16-12-2-3-13(17)11(9-12)1-4-14(20)19-7-5-10(6-8-19)15(18)21/h1-4,9-10H,5-8H2,(H2,18,21)/b4-1+
InChIKeyGYDUHITZJLIOLS-DAFODLJHSA-N
XLogP2.33
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide (CID 2547210) is 1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1.
What is the InChIKey of 1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is GYDUHITZJLIOLS-DAFODLJHSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c16-12-2-3-13(17)11(9-12)1-4-14(20)19-7-5-10(6-8-19)15(18)21/h1-4,9-10H,5-8H2,(H2,18,21)/b4-1+.
What are the key properties of 1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide?
1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 355.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 2547210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).