(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide

C21H22BrFN2O — CID 26681649

IUPAC(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22BrFN2O/c22-18-7-8-20(23)17(14-18)6-9-21(26)24-19-10-12-25(13-11-19)15-16-4-2-1-3-5-16/h1-9,14,19H,10-13,15H2,(H,24,26)/b9-6+
InChIKeyFTVWYVNSMYWMBE-RMKNXTFCSA-N
MW417.32 g/mol
LogP4.38
Rot. Bonds5

About (E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide

(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide (PubChem CID 26681649) has the molecular formula C21H22BrFN2O and a molecular weight of 417.32 g/mol. Its IUPAC name is (E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
PubChem CID26681649
Molecular FormulaC21H22BrFN2O
Molecular Weight417.32 g/mol
Exact Mass416.09
IUPAC Name(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22BrFN2O/c22-18-7-8-20(23)17(14-18)6-9-21(26)24-19-10-12-25(13-11-19)15-16-4-2-1-3-5-16/h1-9,14,19H,10-13,15H2,(H,24,26)/b9-6+
InChIKeyFTVWYVNSMYWMBE-RMKNXTFCSA-N
XLogP4.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 54.38
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)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide
CID 47080899
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 8590045
(E)-N-(1-benzylpiperidin-4-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26691379
(E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 18289148
N-(1-benzylpiperidin-4-yl)-4-bromobenzamide
CID 1103952
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8590280
N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)propanamide
CID 127122392
(Z)-3-(2-methoxyphenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 67915404
2-acetamido-N-(1-benzylpiperidin-4-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 175662803
3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126790019
1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 7977670

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide (CID 26681649) is (E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide is O=C(/C=C/c1cc(Br)ccc1F)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide?
The InChIKey is FTVWYVNSMYWMBE-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H22BrFN2O/c22-18-7-8-20(23)17(14-18)6-9-21(26)24-19-10-12-25(13-11-19)15-16-4-2-1-3-5-16/h1-9,14,19H,10-13,15H2,(H,24,26)/b9-6+.
What are the key properties of (E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide?
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide has a molecular weight of 417.32 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 26681649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).