1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

C21H22BrFN2O2S — CID 55965234

IUPAC1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)/C=C/c3ccc(Br)s3)CC2)cc1F
InChIInChI=1S/C21H22BrFN2O2S/c1-14-2-3-15(12-18(14)23)13-24-21(27)16-8-10-25(11-9-16)20(26)7-5-17-4-6-19(22)28-17/h2-7,12,16H,8-11,13H2,1H3,(H,24,27)/b7-5+
InChIKeyZKNPSELVKVCHMJ-FNORWQNLSA-N
MW465.39 g/mol
LogP4.53
Rot. Bonds5

About 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 55965234) has the molecular formula C21H22BrFN2O2S and a molecular weight of 465.39 g/mol. Its IUPAC name is 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID55965234
Molecular FormulaC21H22BrFN2O2S
Molecular Weight465.39 g/mol
Exact Mass464.06
IUPAC Name1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)/C=C/c3ccc(Br)s3)CC2)cc1F
InChIInChI=1S/C21H22BrFN2O2S/c1-14-2-3-15(12-18(14)23)13-24-21(27)16-8-10-25(11-9-16)20(26)7-5-17-4-6-19(22)28-17/h2-7,12,16H,8-11,13H2,1H3,(H,24,27)/b7-5+
InChIKeyZKNPSELVKVCHMJ-FNORWQNLSA-N
XLogP4.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (CID 55965234) is 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(C(=O)/C=C/c3ccc(Br)s3)CC2)cc1F.
What is the InChIKey of 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is ZKNPSELVKVCHMJ-FNORWQNLSA-N. The full InChI is InChI=1S/C21H22BrFN2O2S/c1-14-2-3-15(12-18(14)23)13-24-21(27)16-8-10-25(11-9-16)20(26)7-5-17-4-6-19(22)28-17/h2-7,12,16H,8-11,13H2,1H3,(H,24,27)/b7-5+.
What are the key properties of 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 465.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55965234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).