benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate

C30H31F3N2O3 — CID 23600716

IUPACbenzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate
SMILESO=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N2O3/c31-30(32,33)26-13-7-10-23(20-26)14-17-34-27(36)21-29(25-11-5-2-6-12-25)15-18-35(19-16-29)28(37)38-22-24-8-3-1-4-9-24/h1-13,20H,14-19,21-22H2,(H,34,36)
InChIKeyHZEJPLLGUMDSLO-UHFFFAOYSA-N
MW524.58 g/mol
LogP6.12
Rot. Bonds8

About benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 23600716) has the molecular formula C30H31F3N2O3 and a molecular weight of 524.58 g/mol. Its IUPAC name is benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID23600716
Molecular FormulaC30H31F3N2O3
Molecular Weight524.58 g/mol
Exact Mass524.23
IUPAC Namebenzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate
SMILESO=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N2O3/c31-30(32,33)26-13-7-10-23(20-26)14-17-34-27(36)21-29(25-11-5-2-6-12-25)15-18-35(19-16-29)28(37)38-22-24-8-3-1-4-9-24/h1-13,20H,14-19,21-22H2,(H,34,36)
InChIKeyHZEJPLLGUMDSLO-UHFFFAOYSA-N
XLogP6.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate (CID 23600716) is benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate is O=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)NCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is HZEJPLLGUMDSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O3/c31-30(32,33)26-13-7-10-23(20-26)14-17-34-27(36)21-29(25-11-5-2-6-12-25)15-18-35(19-16-29)28(37)38-22-24-8-3-1-4-9-24/h1-13,20H,14-19,21-22H2,(H,34,36).
What are the key properties of benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 23600716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).