[(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate

C35H31F2NO6 — CID 155286615

IUPAC[(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](C(F)F)N(CCc2ccccc2)C[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31F2NO6/c36-32(37)29-31(44-35(41)27-19-11-4-12-20-27)30(43-34(40)26-17-9-3-10-18-26)28(42-33(39)25-15-7-2-8-16-25)23-38(29)22-21-24-13-5-1-6-14-24/h1-20,28-32H,21-23H2/t28-,29-,30+,31+/m0/s1
InChIKeyMFZORMXRDIIPJZ-SYQUUIDJSA-N
MW599.63 g/mol
LogP5.86
Rot. Bonds10

About [(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate

[(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate (PubChem CID 155286615) has the molecular formula C35H31F2NO6 and a molecular weight of 599.63 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate
PubChem CID155286615
Molecular FormulaC35H31F2NO6
Molecular Weight599.63 g/mol
Exact Mass599.21
IUPAC Name[(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](C(F)F)N(CCc2ccccc2)C[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31F2NO6/c36-32(37)29-31(44-35(41)27-19-11-4-12-20-27)30(43-34(40)26-17-9-3-10-18-26)28(42-33(39)25-15-7-2-8-16-25)23-38(29)22-21-24-13-5-1-6-14-24/h1-20,28-32H,21-23H2/t28-,29-,30+,31+/m0/s1
InChIKeyMFZORMXRDIIPJZ-SYQUUIDJSA-N
XLogP5.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.63
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate?
The IUPAC name of [(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate (CID 155286615) is [(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate?
The canonical SMILES for [(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate is O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](C(F)F)N(CCc2ccccc2)C[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate?
The InChIKey is MFZORMXRDIIPJZ-SYQUUIDJSA-N. The full InChI is InChI=1S/C35H31F2NO6/c36-32(37)29-31(44-35(41)27-19-11-4-12-20-27)30(43-34(40)26-17-9-3-10-18-26)28(42-33(39)25-15-7-2-8-16-25)23-38(29)22-21-24-13-5-1-6-14-24/h1-20,28-32H,21-23H2/t28-,29-,30+,31+/m0/s1.
What are the key properties of [(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate?
[(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate has a molecular weight of 599.63 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate is sourced from PubChem (CID 155286615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).