[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate

C37H36Cl2F4N4O8S — CID 11787744

About [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate

[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate (PubChem CID 11787744) has the molecular formula C37H36Cl2F4N4O8S and a molecular weight of 843.68 g/mol. Its IUPAC name is [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate
• PubChem CID: 11787744
• Molecular Formula: C37H36Cl2F4N4O8S
• Molecular Weight: 843.68 g/mol
• Exact Mass: 842.16
• IUPAC Name: [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate
• SMILES: C[N+]1(Cc2ccc(F)cc2)CCC[C@H](N(C(=O)Nc2ccc(OS(=O)(=O)c3ccc(Cl)cc3Cl)cc2)[C@@H](Cc2ccc(O)cc2)C(N)=O)C1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C35H35Cl2FN4O6S.C2HF3O2/c1-42(21-24-4-9-26(38)10-5-24)18-2-3-28(22-42)41(32(34(39)44)19-23-6-13-29(43)14-7-23)35(45)40-27-11-15-30(16-12-27)48-49(46,47)33-17-8-25(36)20-31(33)37;3-2(4,5)1(6)7/h4-17,20,28,32H,2-3,18-19,21-22H2,1H3,(H3-,39,40,43,44,45);(H,6,7)/t28-,32-,42?;/m0./s1
• InChIKey: VOYCIAFBNGNPCB-CKQKYKNRSA-N
• XLogP: 5.64
• TPSA: 179.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate?

The IUPAC name of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate (CID 11787744) is [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate is C[N+]1(Cc2ccc(F)cc2)CCC[C@H](N(C(=O)Nc2ccc(OS(=O)(=O)c3ccc(Cl)cc3Cl)cc2)[C@@H](Cc2ccc(O)cc2)C(N)=O)C1.O=C([O-])C(F)(F)F.

What is the InChIKey of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate?

The InChIKey is VOYCIAFBNGNPCB-CKQKYKNRSA-N. The full InChI is InChI=1S/C35H35Cl2FN4O6S.C2HF3O2/c1-42(21-24-4-9-26(38)10-5-24)18-2-3-28(22-42)41(32(34(39)44)19-23-6-13-29(43)14-7-23)35(45)40-27-11-15-30(16-12-27)48-49(46,47)33-17-8-25(36)20-31(33)37;3-2(4,5)1(6)7/h4-17,20,28,32H,2-3,18-19,21-22H2,1H3,(H3-,39,40,43,44,45);(H,6,7)/t28-,32-,42?;/m0./s1.

What are the key properties of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate?

[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate has a molecular weight of 843.68 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 2,4-dichlorobenzenesulfonate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11787744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).