(E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide

C27H27FN2O — CID 18472237

IUPAC(E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(-c2ccc(F)cc2)c1)Nc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C27H27FN2O/c28-25-12-10-23(11-13-25)24-6-4-5-21(19-24)9-16-27(31)29-26-14-7-22(8-15-26)20-30-17-2-1-3-18-30/h4-16,19H,1-3,17-18,20H2,(H,29,31)/b16-9+
InChIKeyJPLRLCTUXDFCEI-CXUHLZMHSA-N
MW414.52 g/mol
LogP6.13
Rot. Bonds6

About (E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide

(E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 18472237) has the molecular formula C27H27FN2O and a molecular weight of 414.52 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
PubChem CID18472237
Molecular FormulaC27H27FN2O
Molecular Weight414.52 g/mol
Exact Mass414.21
IUPAC Name(E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(-c2ccc(F)cc2)c1)Nc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C27H27FN2O/c28-25-12-10-23(11-13-25)24-6-4-5-21(19-24)9-16-27(31)29-26-14-7-22(8-15-26)20-30-17-2-1-3-18-30/h4-16,19H,1-3,17-18,20H2,(H,29,31)/b16-9+
InChIKeyJPLRLCTUXDFCEI-CXUHLZMHSA-N
XLogP6.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 56.13
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)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide (CID 18472237) is (E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cccc(-c2ccc(F)cc2)c1)Nc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is JPLRLCTUXDFCEI-CXUHLZMHSA-N. The full InChI is InChI=1S/C27H27FN2O/c28-25-12-10-23(11-13-25)24-6-4-5-21(19-24)9-16-27(31)29-26-14-7-22(8-15-26)20-30-17-2-1-3-18-30/h4-16,19H,1-3,17-18,20H2,(H,29,31)/b16-9+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide?
(E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 414.52 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 18472237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).