benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

C29H31FN2O3 — CID 23600717

IUPACbenzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESO=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)NCCc1ccc(F)cc1
InChIInChI=1S/C29H31FN2O3/c30-26-13-11-23(12-14-26)15-18-31-27(33)21-29(25-9-5-2-6-10-25)16-19-32(20-17-29)28(34)35-22-24-7-3-1-4-8-24/h1-14H,15-22H2,(H,31,33)
InChIKeyMSBAWDASRPMYPO-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.25
Rot. Bonds8

About benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 23600717) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID23600717
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Namebenzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESO=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)NCCc1ccc(F)cc1
InChIInChI=1S/C29H31FN2O3/c30-26-13-11-23(12-14-26)15-18-31-27(33)21-29(25-9-5-2-6-10-25)16-19-32(20-17-29)28(34)35-22-24-7-3-1-4-8-24/h1-14H,15-22H2,(H,31,33)
InChIKeyMSBAWDASRPMYPO-UHFFFAOYSA-N
XLogP5.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (CID 23600717) is benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is O=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)NCCc1ccc(F)cc1.
What is the InChIKey of benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is MSBAWDASRPMYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O3/c30-26-13-11-23(12-14-26)15-18-31-27(33)21-29(25-9-5-2-6-10-25)16-19-32(20-17-29)28(34)35-22-24-7-3-1-4-8-24/h1-14H,15-22H2,(H,31,33).
What are the key properties of benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 23600717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).