[1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C28H27ClFNO2 — CID 167993385

IUPAC[1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)cc1)OC(CN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClFNO2/c29-25-11-9-24(10-12-25)27(33-28(32)15-8-21-6-13-26(30)14-7-21)20-31-18-16-23(17-19-31)22-4-2-1-3-5-22/h1-15,23,27H,16-20H2/b15-8+
InChIKeyVCIMUNPBTMWSMJ-OVCLIPMQSA-N
MW463.98 g/mol
LogP6.66
Rot. Bonds7

About [1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 167993385) has the molecular formula C28H27ClFNO2 and a molecular weight of 463.98 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID167993385
Molecular FormulaC28H27ClFNO2
Molecular Weight463.98 g/mol
Exact Mass463.17
IUPAC Name[1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)cc1)OC(CN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClFNO2/c29-25-11-9-24(10-12-25)27(33-28(32)15-8-21-6-13-26(30)14-7-21)20-31-18-16-23(17-19-31)22-4-2-1-3-5-22/h1-15,23,27H,16-20H2/b15-8+
InChIKeyVCIMUNPBTMWSMJ-OVCLIPMQSA-N
XLogP6.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.98
LogP ≤ 56.66
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 [1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 167993385) is [1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(F)cc1)OC(CN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is VCIMUNPBTMWSMJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C28H27ClFNO2/c29-25-11-9-24(10-12-25)27(33-28(32)15-8-21-6-13-26(30)14-7-21)20-31-18-16-23(17-19-31)22-4-2-1-3-5-22/h1-15,23,27H,16-20H2/b15-8+.
What are the key properties of [1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 463.98 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 167993385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).