[1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C29H28F3NO2 — CID 167993405

IUPAC[1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OC(CN1CCC(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C29H28F3NO2/c30-29(31,32)26-13-7-8-22(20-26)14-15-28(34)35-27(25-11-5-2-6-12-25)21-33-18-16-24(17-19-33)23-9-3-1-4-10-23/h1-15,20,24,27H,16-19,21H2/b15-14+
InChIKeyXPPPHAOWRVPMON-CCEZHUSRSA-N
MW479.54 g/mol
LogP6.88
Rot. Bonds7

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

[1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 167993405) has the molecular formula C29H28F3NO2 and a molecular weight of 479.54 g/mol. Its IUPAC name is [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID167993405
Molecular FormulaC29H28F3NO2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name[1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OC(CN1CCC(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C29H28F3NO2/c30-29(31,32)26-13-7-8-22(20-26)14-15-28(34)35-27(25-11-5-2-6-12-25)21-33-18-16-24(17-19-33)23-9-3-1-4-10-23/h1-15,20,24,27H,16-19,21H2/b15-14+
InChIKeyXPPPHAOWRVPMON-CCEZHUSRSA-N
XLogP6.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.88
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-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 167993405) is [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1cccc(C(F)(F)F)c1)OC(CN1CCC(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is XPPPHAOWRVPMON-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H28F3NO2/c30-29(31,32)26-13-7-8-22(20-26)14-15-28(34)35-27(25-11-5-2-6-12-25)21-33-18-16-24(17-19-33)23-9-3-1-4-10-23/h1-15,20,24,27H,16-19,21H2/b15-14+.
What are the key properties of [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 479.54 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 167993405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).