(E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide

C19H24BrFN2O2 — CID 47080899

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide
SMILESCC(C)CC(=O)N1CCC(NC(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIInChI=1S/C19H24BrFN2O2/c1-13(2)11-19(25)23-9-7-16(8-10-23)22-18(24)6-3-14-12-15(20)4-5-17(14)21/h3-6,12-13,16H,7-11H2,1-2H3,(H,22,24)/b6-3+
InChIKeyPEVQOQMEJVGLLU-ZZXKWVIFSA-N
MW411.32 g/mol
LogP3.75
Rot. Bonds5

About (E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide (PubChem CID 47080899) has the molecular formula C19H24BrFN2O2 and a molecular weight of 411.32 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide
PubChem CID47080899
Molecular FormulaC19H24BrFN2O2
Molecular Weight411.32 g/mol
Exact Mass410.10
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide
SMILESCC(C)CC(=O)N1CCC(NC(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIInChI=1S/C19H24BrFN2O2/c1-13(2)11-19(25)23-9-7-16(8-10-23)22-18(24)6-3-14-12-15(20)4-5-17(14)21/h3-6,12-13,16H,7-11H2,1-2H3,(H,22,24)/b6-3+
InChIKeyPEVQOQMEJVGLLU-ZZXKWVIFSA-N
XLogP3.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.75
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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Related Compounds

(E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46462391
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26681649
3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126790019
(E)-N-[1-[3-(3,4-difluorophenyl)butanoyl]piperidin-4-yl]-3-phenylprop-2-enamide
CID 154856805
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956948
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500806
3-methyl-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzamide
CID 110819611
1-(2,4-difluorophenyl)-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
CID 127228015
N-(1-acetylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide
CID 71901760
3-(5-bromo-2-fluorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941850
2-(3-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide (CID 47080899) is (E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide is CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2cc(Br)ccc2F)CC1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide?
The InChIKey is PEVQOQMEJVGLLU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H24BrFN2O2/c1-13(2)11-19(25)23-9-7-16(8-10-23)22-18(24)6-3-14-12-15(20)4-5-17(14)21/h3-6,12-13,16H,7-11H2,1-2H3,(H,22,24)/b6-3+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide has a molecular weight of 411.32 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 47080899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).