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

C21H23FN2O — CID 2422607

IUPAC(E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23FN2O/c22-19-8-4-7-17(15-19)9-10-21(25)23-20-11-13-24(14-12-20)16-18-5-2-1-3-6-18/h1-10,15,20H,11-14,16H2,(H,23,25)/b10-9+
InChIKeySFGZQHGBDCOFQY-MDZDMXLPSA-N
MW338.43 g/mol
LogP3.62
Rot. Bonds5

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

(E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 2422607) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is (E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide
PubChem CID2422607
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23FN2O/c22-19-8-4-7-17(15-19)9-10-21(25)23-20-11-13-24(14-12-20)16-18-5-2-1-3-6-18/h1-10,15,20H,11-14,16H2,(H,23,25)/b10-9+
InChIKeySFGZQHGBDCOFQY-MDZDMXLPSA-N
XLogP3.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.62
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 (E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide (CID 2422607) is (E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide is O=C(/C=C/c1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is SFGZQHGBDCOFQY-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H23FN2O/c22-19-8-4-7-17(15-19)9-10-21(25)23-20-11-13-24(14-12-20)16-18-5-2-1-3-6-18/h1-10,15,20H,11-14,16H2,(H,23,25)/b10-9+.
What are the key properties of (E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide?
(E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 338.43 g/mol, XLogP of 3.62, 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-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2422607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).