[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate

C28H35FN2O5 — CID 55406163

IUPAC[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
SMILESCCCCN1C(=O)CCC(C(=O)OCC(=O)N(CC)Cc2cccc(F)c2)C1c1ccccc1OC
InChIInChI=1S/C28H35FN2O5/c1-4-6-16-31-25(32)15-14-23(27(31)22-12-7-8-13-24(22)35-3)28(34)36-19-26(33)30(5-2)18-20-10-9-11-21(29)17-20/h7-13,17,23,27H,4-6,14-16,18-19H2,1-3H3
InChIKeyVSTXHMPEDUUKIY-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.51
Rot. Bonds11

About [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate (PubChem CID 55406163) has the molecular formula C28H35FN2O5 and a molecular weight of 498.60 g/mol. Its IUPAC name is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
PubChem CID55406163
Molecular FormulaC28H35FN2O5
Molecular Weight498.60 g/mol
Exact Mass498.25
IUPAC Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
SMILESCCCCN1C(=O)CCC(C(=O)OCC(=O)N(CC)Cc2cccc(F)c2)C1c1ccccc1OC
InChIInChI=1S/C28H35FN2O5/c1-4-6-16-31-25(32)15-14-23(27(31)22-12-7-8-13-24(22)35-3)28(34)36-19-26(33)30(5-2)18-20-10-9-11-21(29)17-20/h7-13,17,23,27H,4-6,14-16,18-19H2,1-3H3
InChIKeyVSTXHMPEDUUKIY-UHFFFAOYSA-N
XLogP4.51
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate (CID 55406163) is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The canonical SMILES for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate is CCCCN1C(=O)CCC(C(=O)OCC(=O)N(CC)Cc2cccc(F)c2)C1c1ccccc1OC.
What is the InChIKey of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The InChIKey is VSTXHMPEDUUKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O5/c1-4-6-16-31-25(32)15-14-23(27(31)22-12-7-8-13-24(22)35-3)28(34)36-19-26(33)30(5-2)18-20-10-9-11-21(29)17-20/h7-13,17,23,27H,4-6,14-16,18-19H2,1-3H3.
What are the key properties of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 55406163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).