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

C25H31F3N4O6 — CID 87348775

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

[(1R,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] azetidine-1-carboxylate (PubChem CID 87348775) has the molecular formula C25H31F3N4O6 and a molecular weight of 540.54 g/mol. Its IUPAC name is [(1R,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] azetidine-1-carboxylate
• PubChem CID: 87348775
• Molecular Formula: C25H31F3N4O6
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.22
• IUPAC Name: [(1R,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] azetidine-1-carboxylate
• SMILES: C[C@@]1(OC(=O)N2CCC2)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NOC(=O)C(F)(F)F)C1
• InChI: InChI=1S/C25H31F3N4O6/c1-24(37-23(36)32-10-5-11-32)9-8-18(19(16-24)20(33)29-38-22(35)25(26,27)28)21(34)31-14-12-30(13-15-31)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,29,33)/t18-,19-,24+/m0/s1
• InChIKey: LKTFIBAYPICYQS-AXHZCLLHSA-N
• XLogP: 2.49
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	2.49
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 [(1R,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] azetidine-1-carboxylate?

The IUPAC name of [(1R,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] azetidine-1-carboxylate (CID 87348775) is [(1R,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] azetidine-1-carboxylate.

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

The canonical SMILES for [(1R,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] azetidine-1-carboxylate is C[C@@]1(OC(=O)N2CCC2)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NOC(=O)C(F)(F)F)C1.

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

The InChIKey is LKTFIBAYPICYQS-AXHZCLLHSA-N. The full InChI is InChI=1S/C25H31F3N4O6/c1-24(37-23(36)32-10-5-11-32)9-8-18(19(16-24)20(33)29-38-22(35)25(26,27)28)21(34)31-14-12-30(13-15-31)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,29,33)/t18-,19-,24+/m0/s1.

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

[(1R,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] azetidine-1-carboxylate has a molecular weight of 540.54 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4S)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]cyclohexyl] azetidine-1-carboxylate is sourced from PubChem (CID 87348775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).