[3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate

C28H36F3N3O4S — CID 87694085

About [3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate

[3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 87694085) has the molecular formula C28H36F3N3O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is [3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate
• PubChem CID: 87694085
• Molecular Formula: C28H36F3N3O4S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.24
• IUPAC Name: [3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate
• SMILES: C=CCN1C[C@H](C)N(C(c2cccc(OS(=O)(=O)C(F)(F)F)c2)c2cccc(C(=O)N(CC)CC)c2)C[C@H]1C
• InChI: InChI=1S/C28H36F3N3O4S/c1-6-15-33-18-21(5)34(19-20(33)4)26(22-11-9-13-24(16-22)27(35)32(7-2)8-3)23-12-10-14-25(17-23)38-39(36,37)28(29,30)31/h6,9-14,16-17,20-21,26H,1,7-8,15,18-19H2,2-5H3/t20-,21+,26?/m1/s1
• InChIKey: IKWUBBJNTZBVMX-CFNLWSCMSA-N
• XLogP: 5.07
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate?

The IUPAC name of [3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate (CID 87694085) is [3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate?

The canonical SMILES for [3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate is C=CCN1C[C@H](C)N(C(c2cccc(OS(=O)(=O)C(F)(F)F)c2)c2cccc(C(=O)N(CC)CC)c2)C[C@H]1C.

What is the InChIKey of [3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate?

The InChIKey is IKWUBBJNTZBVMX-CFNLWSCMSA-N. The full InChI is InChI=1S/C28H36F3N3O4S/c1-6-15-33-18-21(5)34(19-20(33)4)26(22-11-9-13-24(16-22)27(35)32(7-2)8-3)23-12-10-14-25(17-23)38-39(36,37)28(29,30)31/h6,9-14,16-17,20-21,26H,1,7-8,15,18-19H2,2-5H3/t20-,21+,26?/m1/s1.

What are the key properties of [3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate?

[3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 567.67 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87694085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).