[(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate

C31H33F3N4O5 — CID 69190368

About [(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate

[(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 69190368) has the molecular formula C31H33F3N4O5 and a molecular weight of 598.62 g/mol. Its IUPAC name is [(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate
• PubChem CID: 69190368
• Molecular Formula: C31H33F3N4O5
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.24
• IUPAC Name: [(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate
• SMILES: CC(=O)OC1(OC(=O)C(F)(F)F)CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C31H33F3N4O5/c1-21(39)42-30(43-29(41)31(32,33)34)15-9-8-14-25(30)38-20-36-26(27(38)23-12-6-3-7-13-23)28(40)37-17-16-35-19-24(37)18-22-10-4-2-5-11-22/h2-7,10-13,20,24-25,35H,8-9,14-19H2,1H3/t24-,25+,30?/m1/s1
• InChIKey: LLDGLIVULRUNOZ-SVYDGNIISA-N
• XLogP: 4.69
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate (CID 69190368) is [(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate is CC(=O)OC1(OC(=O)C(F)(F)F)CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.

What is the InChIKey of [(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate?

The InChIKey is LLDGLIVULRUNOZ-SVYDGNIISA-N. The full InChI is InChI=1S/C31H33F3N4O5/c1-21(39)42-30(43-29(41)31(32,33)34)15-9-8-14-25(30)38-20-36-26(27(38)23-12-6-3-7-13-23)28(40)37-17-16-35-19-24(37)18-22-10-4-2-5-11-22/h2-7,10-13,20,24-25,35H,8-9,14-19H2,1H3/t24-,25+,30?/m1/s1.

What are the key properties of [(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate?

[(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 598.62 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69190368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).