2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate

C30H27Cl2F6NO4S — CID 11308446

About 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate

2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 11308446) has the molecular formula C30H27Cl2F6NO4S and a molecular weight of 682.51 g/mol. Its IUPAC name is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate
• PubChem CID: 11308446
• Molecular Formula: C30H27Cl2F6NO4S
• Molecular Weight: 682.51 g/mol
• Exact Mass: 681.09
• IUPAC Name: 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1
• InChI: InChI=1S/C30H27Cl2F6NO4S/c1-19-3-6-24(7-4-19)44(41,42)43-12-10-28(21-5-8-25(31)26(32)17-21)9-2-11-39(18-28)27(40)15-20-13-22(29(33,34)35)16-23(14-20)30(36,37)38/h3-8,13-14,16-17H,2,9-12,15,18H2,1H3
• InChIKey: IMNJNCCIXQOSLF-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.51
LogP ≤ 5	8.24
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-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate (CID 11308446) is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate.

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

The canonical SMILES for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1.

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

The InChIKey is IMNJNCCIXQOSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2F6NO4S/c1-19-3-6-24(7-4-19)44(41,42)43-12-10-28(21-5-8-25(31)26(32)17-21)9-2-11-39(18-28)27(40)15-20-13-22(29(33,34)35)16-23(14-20)30(36,37)38/h3-8,13-14,16-17H,2,9-12,15,18H2,1H3.

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

2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 682.51 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11308446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).