[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate

C39H38BrF2NO7 — CID 155721014

IUPAC[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate
SMILESCCCCOc1cc(F)c(CCN2C[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2CBr)c(F)c1
InChIInChI=1S/C39H38BrF2NO7/c1-2-3-21-47-29-22-31(41)30(32(42)23-29)19-20-43-25-34(48-37(44)26-13-7-4-8-14-26)36(50-39(46)28-17-11-6-12-18-28)35(33(43)24-40)49-38(45)27-15-9-5-10-16-27/h4-18,22-23,33-36H,2-3,19-21,24-25H2,1H3/t33-,34-,35+,36+/m0/s1
InChIKeyZYRLUZPMELDTHA-CLLHQPRTSA-N
MW750.63 g/mol
LogP7.44
Rot. Bonds14

About [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate

[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate (PubChem CID 155721014) has the molecular formula C39H38BrF2NO7 and a molecular weight of 750.63 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate
PubChem CID155721014
Molecular FormulaC39H38BrF2NO7
Molecular Weight750.63 g/mol
Exact Mass749.18
IUPAC Name[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate
SMILESCCCCOc1cc(F)c(CCN2C[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2CBr)c(F)c1
InChIInChI=1S/C39H38BrF2NO7/c1-2-3-21-47-29-22-31(41)30(32(42)23-29)19-20-43-25-34(48-37(44)26-13-7-4-8-14-26)36(50-39(46)28-17-11-6-12-18-28)35(33(43)24-40)49-38(45)27-15-9-5-10-16-27/h4-18,22-23,33-36H,2-3,19-21,24-25H2,1H3/t33-,34-,35+,36+/m0/s1
InChIKeyZYRLUZPMELDTHA-CLLHQPRTSA-N
XLogP7.44
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.63
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate with MolForge

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Related Compounds

[(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate
CID 155721180
[(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate
CID 155286615
(111C)butyl benzoate
CID 11994383
1,1'-biphenyl;butyl benzoate
CID 67401065
(3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol
CID 166834298
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate
CID 25129488
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
CID 174181590
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
[(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate
CID 90005030
acetic acid;butoxybenzene
CID 162338086

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate?
The IUPAC name of [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate (CID 155721014) is [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate?
The canonical SMILES for [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate is CCCCOc1cc(F)c(CCN2C[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2CBr)c(F)c1.
What is the InChIKey of [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate?
The InChIKey is ZYRLUZPMELDTHA-CLLHQPRTSA-N. The full InChI is InChI=1S/C39H38BrF2NO7/c1-2-3-21-47-29-22-31(41)30(32(42)23-29)19-20-43-25-34(48-37(44)26-13-7-4-8-14-26)36(50-39(46)28-17-11-6-12-18-28)35(33(43)24-40)49-38(45)27-15-9-5-10-16-27/h4-18,22-23,33-36H,2-3,19-21,24-25H2,1H3/t33-,34-,35+,36+/m0/s1.
What are the key properties of [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate?
[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate has a molecular weight of 750.63 g/mol, XLogP of 7.44, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate is sourced from PubChem (CID 155721014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).