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

C43H40BrF3N2O5 — CID 171797953

IUPAC[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium bromide
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.[Br-]
InChIInChI=1S/C43H40F3N2O5.BrH/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;1H/q+1;/p-1/t35-,43+;/m0./s1/i1D3;/t35-,43+,48?;
InChIKeyGIXHIDLJYXTVAE-ZHAGTLHESA-M
MW804.72 g/mol
LogP4.75
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 bromide

[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium bromide (PubChem CID 171797953) has the molecular formula C43H40BrF3N2O5 and a molecular weight of 804.72 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 bromide.

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 bromide
PubChem CID171797953
Molecular FormulaC43H40BrF3N2O5
Molecular Weight804.72 g/mol
Exact Mass803.23
IUPAC Name[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium bromide
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.[Br-]
InChIInChI=1S/C43H40F3N2O5.BrH/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;1H/q+1;/p-1/t35-,43+;/m0./s1/i1D3;/t35-,43+,48?;
InChIKeyGIXHIDLJYXTVAE-ZHAGTLHESA-M
XLogP4.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.72
LogP ≤ 54.75
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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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 bromide?
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 bromide (CID 171797953) is [(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium bromide.
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 bromide?
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 bromide 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.[Br-].
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 bromide?
The InChIKey is GIXHIDLJYXTVAE-ZHAGTLHESA-M. The full InChI is InChI=1S/C43H40F3N2O5.BrH/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;1H/q+1;/p-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 bromide?
[(3S,4S)-4-benzoyloxy-4-(3-benzoyloxyphenyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]piperidin-3-yl]methyl-benzyl-methyl-(trideuteriomethyl)azanium bromide has a molecular weight of 804.72 g/mol, XLogP of 4.75, 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 bromide is sourced from PubChem (CID 171797953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).