methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate

C28H35FN2O6 — CID 21300903

IUPACmethyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate
SMILESCCCCOc1ccc(N(C)C(=O)CC2(O)CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C(=O)OC
InChIInChI=1S/C28H35FN2O6/c1-4-5-16-37-24-11-10-22(18-23(24)27(34)36-3)30(2)26(33)19-28(35)12-14-31(15-13-28)25(32)17-20-6-8-21(29)9-7-20/h6-11,18,35H,4-5,12-17,19H2,1-3H3
InChIKeyPGWZCELICGWUSU-UHFFFAOYSA-N
MW514.59 g/mol
LogP3.74
Rot. Bonds10

About methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate

methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate (PubChem CID 21300903) has the molecular formula C28H35FN2O6 and a molecular weight of 514.59 g/mol. Its IUPAC name is methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate
PubChem CID21300903
Molecular FormulaC28H35FN2O6
Molecular Weight514.59 g/mol
Exact Mass514.25
IUPAC Namemethyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate
SMILESCCCCOc1ccc(N(C)C(=O)CC2(O)CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C(=O)OC
InChIInChI=1S/C28H35FN2O6/c1-4-5-16-37-24-11-10-22(18-23(24)27(34)36-3)30(2)26(33)19-28(35)12-14-31(15-13-28)25(32)17-20-6-8-21(29)9-7-20/h6-11,18,35H,4-5,12-17,19H2,1-3H3
InChIKeyPGWZCELICGWUSU-UHFFFAOYSA-N
XLogP3.74
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate?
The IUPAC name of methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate (CID 21300903) is methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate is CCCCOc1ccc(N(C)C(=O)CC2(O)CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate?
The InChIKey is PGWZCELICGWUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O6/c1-4-5-16-37-24-11-10-22(18-23(24)27(34)36-3)30(2)26(33)19-28(35)12-14-31(15-13-28)25(32)17-20-6-8-21(29)9-7-20/h6-11,18,35H,4-5,12-17,19H2,1-3H3.
What are the key properties of methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate?
methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate has a molecular weight of 514.59 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-5-[[2-[1-[2-(4-fluorophenyl)acetyl]-4-hydroxypiperidin-4-yl]acetyl]-methylamino]benzoate is sourced from PubChem (CID 21300903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).