[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate

C26H31FN2O5 — CID 51511979

IUPAC[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)N(C)Cc2cccc(F)c2)cc1
InChIInChI=1S/C26H31FN2O5/c1-18-6-4-7-19(2)29(18)25(31)17-33-23-12-10-21(11-13-23)26(32)34-16-24(30)28(3)15-20-8-5-9-22(27)14-20/h5,8-14,18-19H,4,6-7,15-17H2,1-3H3/t18-,19+
InChIKeyPBBDHVZPLCALBF-KDURUIRLSA-N
MW470.54 g/mol
LogP3.81
Rot. Bonds8

About [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 51511979) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
PubChem CID51511979
Molecular FormulaC26H31FN2O5
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)N(C)Cc2cccc(F)c2)cc1
InChIInChI=1S/C26H31FN2O5/c1-18-6-4-7-19(2)29(18)25(31)17-33-23-12-10-21(11-13-23)26(32)34-16-24(30)28(3)15-20-8-5-9-22(27)14-20/h5,8-14,18-19H,4,6-7,15-17H2,1-3H3/t18-,19+
InChIKeyPBBDHVZPLCALBF-KDURUIRLSA-N
XLogP3.81
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507914
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 40690849
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999459
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507913
(2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 25431521
[2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 41175982
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 55380147
N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-propan-2-ylphenoxy)acetamide
CID 112778017
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307110
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678279
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 78760343

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate (CID 51511979) is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate is C[C@@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)N(C)Cc2cccc(F)c2)cc1.
What is the InChIKey of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is PBBDHVZPLCALBF-KDURUIRLSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-18-6-4-7-19(2)29(18)25(31)17-33-23-12-10-21(11-13-23)26(32)34-16-24(30)28(3)15-20-8-5-9-22(27)14-20/h5,8-14,18-19H,4,6-7,15-17H2,1-3H3/t18-,19+.
What are the key properties of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 470.54 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 51511979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).