[(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate

C27H26FNO4 — CID 129275460

IUPAC[(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](CF)N(Cc2ccccc2)CC[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26FNO4/c28-18-23-25(33-27(31)22-14-8-3-9-15-22)24(32-26(30)21-12-6-2-7-13-21)16-17-29(23)19-20-10-4-1-5-11-20/h1-15,23-25H,16-19H2/t23-,24-,25-/m1/s1
InChIKeyQIYVCGCYTUTENA-UBFVSLLYSA-N
MW447.51 g/mol
LogP4.68
Rot. Bonds7

About [(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate

[(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate (PubChem CID 129275460) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is [(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate
PubChem CID129275460
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name[(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](CF)N(Cc2ccccc2)CC[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26FNO4/c28-18-23-25(33-27(31)22-14-8-3-9-15-22)24(32-26(30)21-12-6-2-7-13-21)16-17-29(23)19-20-10-4-1-5-11-20/h1-15,23-25H,16-19H2/t23-,24-,25-/m1/s1
InChIKeyQIYVCGCYTUTENA-UBFVSLLYSA-N
XLogP4.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(Benzyloxy)piperidino]butyl-4-fluorobenzoate
CID 10221700
4-[4-(Benzyloxy)piperidino]butyl benzoate
CID 9969234
4-[4-(Benzyloxy)piperidino]butyl-3-fluorobenzoate
CID 10178151
4-[4-(Benzhydryloxy)piperidino]butyl benzoate
CID 10275242
2-(2,6-Dimethylpiperidin-1-yl)-1-methylethyl 3-fluorobenzoate
CID 16241709
4-[4-(Benzhydryloxy)piperidino]butyl 4-fluorobenzoate
CID 10204915
2-(2,6-Dimethylpiperidin-1-yl)-1-methylethyl 4-fluorobenzoate
CID 24761380
1-Benzyl-piperidin-4-yl benzoate
CID 15124790
2-[Benzyl(methyl)amino]-1-methylethyl 3-fluorobenzoate hydrochloride
CID 15945289
2-(2,6-Dimethylpiperidin-1-yl)-1-methylethyl 2-fluorobenzoate
CID 16241710
4-[4-(Benzhydryloxy)piperidino]butyl 3-fluorobenzoate
CID 10161755
Benzoic acid (2S,3S)-2-benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl ester
CID 10572904

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate?
The IUPAC name of [(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate (CID 129275460) is [(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate is O=C(O[C@@H]1[C@@H](CF)N(Cc2ccccc2)CC[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate?
The InChIKey is QIYVCGCYTUTENA-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H26FNO4/c28-18-23-25(33-27(31)22-14-8-3-9-15-22)24(32-26(30)21-12-6-2-7-13-21)16-17-29(23)19-20-10-4-1-5-11-20/h1-15,23-25H,16-19H2/t23-,24-,25-/m1/s1.
What are the key properties of [(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate?
[(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate has a molecular weight of 447.51 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate is sourced from PubChem (CID 129275460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).