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

C38H44ClF3N4O7 — CID 11251264

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

[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate;2,2,2-trifluoroacetate (PubChem CID 11251264) has the molecular formula C38H44ClF3N4O7 and a molecular weight of 761.24 g/mol. Its IUPAC name is [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate;2,2,2-trifluoroacetate
• PubChem CID: 11251264
• Molecular Formula: C38H44ClF3N4O7
• Molecular Weight: 761.24 g/mol
• Exact Mass: 760.29
• IUPAC Name: [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate;2,2,2-trifluoroacetate
• SMILES: C[N+]1(Cc2cccc(Cl)c2)CCC[C@H](N(C(=O)Nc2ccc(OC(=O)C3CCCCC3)cc2)[C@@H](Cc2ccc(O)cc2)C(N)=O)C1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C36H43ClN4O5.C2HF3O2/c1-41(23-26-7-5-10-28(37)21-26)20-6-11-30(24-41)40(33(34(38)43)22-25-12-16-31(42)17-13-25)36(45)39-29-14-18-32(19-15-29)46-35(44)27-8-3-2-4-9-27;3-2(4,5)1(6)7/h5,7,10,12-19,21,27,30,33H,2-4,6,8-9,11,20,22-24H2,1H3,(H3-,38,39,42,43,45);(H,6,7)/t30-,33-,41?;/m0./s1
• InChIKey: DOIZMCGGYLHMRX-ORCHGQCQSA-N
• XLogP: 5.57
• TPSA: 162.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.24
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate;2,2,2-trifluoroacetate?

The IUPAC name of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate;2,2,2-trifluoroacetate (CID 11251264) is [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate;2,2,2-trifluoroacetate.

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

The canonical SMILES for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate;2,2,2-trifluoroacetate is C[N+]1(Cc2cccc(Cl)c2)CCC[C@H](N(C(=O)Nc2ccc(OC(=O)C3CCCCC3)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-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate;2,2,2-trifluoroacetate?

The InChIKey is DOIZMCGGYLHMRX-ORCHGQCQSA-N. The full InChI is InChI=1S/C36H43ClN4O5.C2HF3O2/c1-41(23-26-7-5-10-28(37)21-26)20-6-11-30(24-41)40(33(34(38)43)22-25-12-16-31(42)17-13-25)36(45)39-29-14-18-32(19-15-29)46-35(44)27-8-3-2-4-9-27;3-2(4,5)1(6)7/h5,7,10,12-19,21,27,30,33H,2-4,6,8-9,11,20,22-24H2,1H3,(H3-,38,39,42,43,45);(H,6,7)/t30-,33-,41?;/m0./s1.

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

[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate;2,2,2-trifluoroacetate has a molecular weight of 761.24 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11251264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).