[(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C24H28F3NO3 — CID 10622754

IUPAC[(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OC[C@H]1CCC[C@@H](C)N1Cc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H28F3NO3/c1-18-10-9-15-21(28(18)16-19-11-5-3-6-12-19)17-31-22(29)23(30-2,24(25,26)27)20-13-7-4-8-14-20/h3-8,11-14,18,21H,9-10,15-17H2,1-2H3/t18-,21-,23?/m1/s1
InChIKeyOGNSXARMFPCJIM-VPPMAKIDSA-N
MW435.49 g/mol
LogP5.08
Rot. Bonds7

About [(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10622754) has the molecular formula C24H28F3NO3 and a molecular weight of 435.49 g/mol. Its IUPAC name is [(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10622754
Molecular FormulaC24H28F3NO3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name[(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OC[C@H]1CCC[C@@H](C)N1Cc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H28F3NO3/c1-18-10-9-15-21(28(18)16-19-11-5-3-6-12-19)17-31-22(29)23(30-2,24(25,26)27)20-13-7-4-8-14-20/h3-8,11-14,18,21H,9-10,15-17H2,1-2H3/t18-,21-,23?/m1/s1
InChIKeyOGNSXARMFPCJIM-VPPMAKIDSA-N
XLogP5.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10622754) is [(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)OC[C@H]1CCC[C@@H](C)N1Cc1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is OGNSXARMFPCJIM-VPPMAKIDSA-N. The full InChI is InChI=1S/C24H28F3NO3/c1-18-10-9-15-21(28(18)16-19-11-5-3-6-12-19)17-31-22(29)23(30-2,24(25,26)27)20-13-7-4-8-14-20/h3-8,11-14,18,21H,9-10,15-17H2,1-2H3/t18-,21-,23?/m1/s1.
What are the key properties of [(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 435.49 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-1-benzyl-6-methylpiperidin-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10622754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).