[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate

C37H27F3N2O9 — CID 14351693

IUPAC[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate
SMILESN#C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)N1C(=O)C(F)(F)F
InChIInChI=1S/C37H27F3N2O9/c38-37(39,40)36(47)42-27(21-41)29(49-33(44)24-15-7-2-8-16-24)31(51-35(46)26-19-11-4-12-20-26)30(50-34(45)25-17-9-3-10-18-25)28(42)22-48-32(43)23-13-5-1-6-14-23/h1-20,27-31H,22H2/t27-,28-,29+,30-,31-/m1/s1
InChIKeyOJPIDLYUGQBGDU-PXPWAULYSA-N
MW700.62 g/mol
LogP5.19
Rot. Bonds9

About [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate

[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate (PubChem CID 14351693) has the molecular formula C37H27F3N2O9 and a molecular weight of 700.62 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate
PubChem CID14351693
Molecular FormulaC37H27F3N2O9
Molecular Weight700.62 g/mol
Exact Mass700.17
IUPAC Name[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate
SMILESN#C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)N1C(=O)C(F)(F)F
InChIInChI=1S/C37H27F3N2O9/c38-37(39,40)36(47)42-27(21-41)29(49-33(44)24-15-7-2-8-16-24)31(51-35(46)26-19-11-4-12-20-26)30(50-34(45)25-17-9-3-10-18-25)28(42)22-48-32(43)23-13-5-1-6-14-23/h1-20,27-31H,22H2/t27-,28-,29+,30-,31-/m1/s1
InChIKeyOJPIDLYUGQBGDU-PXPWAULYSA-N
XLogP5.19
TPSA149.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.62
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate (CID 14351693) is [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate is N#C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)N1C(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate?
The InChIKey is OJPIDLYUGQBGDU-PXPWAULYSA-N. The full InChI is InChI=1S/C37H27F3N2O9/c38-37(39,40)36(47)42-27(21-41)29(49-33(44)24-15-7-2-8-16-24)31(51-35(46)26-19-11-4-12-20-26)30(50-34(45)25-17-9-3-10-18-25)28(42)22-48-32(43)23-13-5-1-6-14-23/h1-20,27-31H,22H2/t27-,28-,29+,30-,31-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate?
[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate has a molecular weight of 700.62 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate is sourced from PubChem (CID 14351693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).