2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate

C28H23Cl2F6NO4S — CID 11377274

About 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate

2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate (PubChem CID 11377274) has the molecular formula C28H23Cl2F6NO4S and a molecular weight of 654.46 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate.

Molecular Properties

• Compound Name: 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate
• PubChem CID: 11377274
• Molecular Formula: C28H23Cl2F6NO4S
• Molecular Weight: 654.46 g/mol
• Exact Mass: 653.06
• IUPAC Name: 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C28H23Cl2F6NO4S/c29-23-8-7-19(16-24(23)30)26(10-12-41-42(39,40)22-5-2-1-3-6-22)9-4-11-37(17-26)25(38)18-13-20(27(31,32)33)15-21(14-18)28(34,35)36/h1-3,5-8,13-16H,4,9-12,17H2
• InChIKey: ICPYPKKIMUZXRO-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.46
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate?

The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate (CID 11377274) is 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate.

What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate?

The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate?

The InChIKey is ICPYPKKIMUZXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2F6NO4S/c29-23-8-7-19(16-24(23)30)26(10-12-41-42(39,40)22-5-2-1-3-6-22)9-4-11-37(17-26)25(38)18-13-20(27(31,32)33)15-21(14-18)28(34,35)36/h1-3,5-8,13-16H,4,9-12,17H2.

What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate?

2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate has a molecular weight of 654.46 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate is sourced from PubChem (CID 11377274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).