(E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide

C19H20BrFN2OS — CID 86960802

IUPAC(E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1csc(Br)c1)C1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20BrFN2OS/c1-22(19(24)7-2-14-12-18(20)25-13-14)16-8-10-23(11-9-16)17-5-3-15(21)4-6-17/h2-7,12-13,16H,8-11H2,1H3/b7-2+
InChIKeyZPZQIUDPLKEZDG-FARCUNLSSA-N
MW423.35 g/mol
LogP4.79
Rot. Bonds4

About (E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide

(E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide (PubChem CID 86960802) has the molecular formula C19H20BrFN2OS and a molecular weight of 423.35 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide
PubChem CID86960802
Molecular FormulaC19H20BrFN2OS
Molecular Weight423.35 g/mol
Exact Mass422.05
IUPAC Name(E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1csc(Br)c1)C1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20BrFN2OS/c1-22(19(24)7-2-14-12-18(20)25-13-14)16-8-10-23(11-9-16)17-5-3-15(21)4-6-17/h2-7,12-13,16H,8-11H2,1H3/b7-2+
InChIKeyZPZQIUDPLKEZDG-FARCUNLSSA-N
XLogP4.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
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 (E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide (CID 86960802) is (E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide is CN(C(=O)/C=C/c1csc(Br)c1)C1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide?
The InChIKey is ZPZQIUDPLKEZDG-FARCUNLSSA-N. The full InChI is InChI=1S/C19H20BrFN2OS/c1-22(19(24)7-2-14-12-18(20)25-13-14)16-8-10-23(11-9-16)17-5-3-15(21)4-6-17/h2-7,12-13,16H,8-11H2,1H3/b7-2+.
What are the key properties of (E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide?
(E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide has a molecular weight of 423.35 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-3-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 86960802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).