[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium

C43H40F3N2O5+ — CID 171797954

IUPAC[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C)(Cc1ccccc1)C[C@@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)CC[C@@]1(OC(=O)c1ccccc1)c1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C43H40F3N2O5/c1-48(2,28-30-13-6-3-7-14-30)29-35-27-47(40(49)24-33-23-38(45)39(46)26-37(33)44)22-21-43(35,53-42(51)32-17-10-5-11-18-32)34-19-12-20-36(25-34)52-41(50)31-15-8-4-9-16-31/h3-20,23,25-26,35H,21-22,24,27-29H2,1-2H3/q+1/t35-,43+/m0/s1/i1D3/t35-,43+,48?
InChIKeyIHCZQNZVJBTXLS-MMKXIXQXSA-N
MW724.81 g/mol
LogP7.74
Rot. Bonds12

About [(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium

[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium (PubChem CID 171797954) has the molecular formula C43H40F3N2O5+ and a molecular weight of 724.81 g/mol. Its IUPAC name is [(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium.

Molecular Properties

Compound Name[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium
PubChem CID171797954
Molecular FormulaC43H40F3N2O5+
Molecular Weight724.81 g/mol
Exact Mass724.31
IUPAC Name[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C)(Cc1ccccc1)C[C@@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)CC[C@@]1(OC(=O)c1ccccc1)c1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C43H40F3N2O5/c1-48(2,28-30-13-6-3-7-14-30)29-35-27-47(40(49)24-33-23-38(45)39(46)26-37(33)44)22-21-43(35,53-42(51)32-17-10-5-11-18-32)34-19-12-20-36(25-34)52-41(50)31-15-8-4-9-16-31/h3-20,23,25-26,35H,21-22,24,27-29H2,1-2H3/q+1/t35-,43+/m0/s1/i1D3/t35-,43+,48?
InChIKeyIHCZQNZVJBTXLS-MMKXIXQXSA-N
XLogP7.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium bromide
CID 171797953
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177307664
1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177290468
1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride
CID 175119456
[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
CID 156703364
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926851
[3-(2-methylcyclopropanecarbonyl)oxyphenyl] benzoate
CID 75426483
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 163838480
2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride
CID 175137147
[4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
CID 167321815
1-[2-(3,4-difluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 120512865

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium?
The IUPAC name of [(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium (CID 171797954) is [(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium.
What is the SMILES notation for [(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium?
The canonical SMILES for [(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium is [2H]C([2H])([2H])[N+](C)(Cc1ccccc1)C[C@@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)CC[C@@]1(OC(=O)c1ccccc1)c1cccc(OC(=O)c2ccccc2)c1.
What is the InChIKey of [(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium?
The InChIKey is IHCZQNZVJBTXLS-MMKXIXQXSA-N. The full InChI is InChI=1S/C43H40F3N2O5/c1-48(2,28-30-13-6-3-7-14-30)29-35-27-47(40(49)24-33-23-38(45)39(46)26-37(33)44)22-21-43(35,53-42(51)32-17-10-5-11-18-32)34-19-12-20-36(25-34)52-41(50)31-15-8-4-9-16-31/h3-20,23,25-26,35H,21-22,24,27-29H2,1-2H3/q+1/t35-,43+/m0/s1/i1D3/t35-,43+,48?.
What are the key properties of [(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium?
[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium has a molecular weight of 724.81 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium is sourced from PubChem (CID 171797954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).