[(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate

C26H33F3N4O6 — CID 87348390

About [(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate

[(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate (PubChem CID 87348390) has the molecular formula C26H33F3N4O6 and a molecular weight of 554.57 g/mol. Its IUPAC name is [(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate
• PubChem CID: 87348390
• Molecular Formula: C26H33F3N4O6
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.24
• IUPAC Name: [(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate
• SMILES: C[C@]1(OC(=O)N2CCCC2)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NOC(=O)C(F)(F)F)C1
• InChI: InChI=1S/C26H33F3N4O6/c1-25(38-24(37)33-11-5-6-12-33)10-9-19(20(17-25)21(34)30-39-23(36)26(27,28)29)22(35)32-15-13-31(14-16-32)18-7-3-2-4-8-18/h2-4,7-8,19-20H,5-6,9-17H2,1H3,(H,30,34)/t19-,20-,25-/m0/s1
• InChIKey: PVNUDKNDHZBXJM-RLSLOFABSA-N
• XLogP: 2.88
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate?

The IUPAC name of [(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate (CID 87348390) is [(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate.

What is the SMILES notation for [(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate?

The canonical SMILES for [(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate is C[C@]1(OC(=O)N2CCCC2)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NOC(=O)C(F)(F)F)C1.

What is the InChIKey of [(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate?

The InChIKey is PVNUDKNDHZBXJM-RLSLOFABSA-N. The full InChI is InChI=1S/C26H33F3N4O6/c1-25(38-24(37)33-11-5-6-12-33)10-9-19(20(17-25)21(34)30-39-23(36)26(27,28)29)22(35)32-15-13-31(14-16-32)18-7-3-2-4-8-18/h2-4,7-8,19-20H,5-6,9-17H2,1H3,(H,30,34)/t19-,20-,25-/m0/s1.

What are the key properties of [(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate?

[(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate has a molecular weight of 554.57 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 87348390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).