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

C29H25Cl2F6NO4S — CID 11468009

IUPAC2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C29H25Cl2F6NO4S/c30-24-8-7-20(17-25(24)31)27(10-12-42-43(40,41)23-5-2-1-3-6-23)9-4-11-38(18-27)26(39)15-19-13-21(28(32,33)34)16-22(14-19)29(35,36)37/h1-3,5-8,13-14,16-17H,4,9-12,15,18H2
InChIKeyGIFGMAWITQADRT-UHFFFAOYSA-N
MW668.48 g/mol
LogP7.93
Rot. Bonds8

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

2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate (PubChem CID 11468009) has the molecular formula C29H25Cl2F6NO4S and a molecular weight of 668.48 g/mol. Its IUPAC name is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate.

Molecular Properties

Compound Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate
PubChem CID11468009
Molecular FormulaC29H25Cl2F6NO4S
Molecular Weight668.48 g/mol
Exact Mass667.08
IUPAC Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C29H25Cl2F6NO4S/c30-24-8-7-20(17-25(24)31)27(10-12-42-43(40,41)23-5-2-1-3-6-23)9-4-11-38(18-27)26(39)15-19-13-21(28(32,33)34)16-22(14-19)29(35,36)37/h1-3,5-8,13-14,16-17H,4,9-12,15,18H2
InChIKeyGIFGMAWITQADRT-UHFFFAOYSA-N
XLogP7.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.48
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 benzenesulfonate?
The IUPAC name of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate (CID 11468009) is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate.
What is the SMILES notation for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate?
The canonical SMILES for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate is O=C(Cc1cc(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-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate?
The InChIKey is GIFGMAWITQADRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F6NO4S/c30-24-8-7-20(17-25(24)31)27(10-12-42-43(40,41)23-5-2-1-3-6-23)9-4-11-38(18-27)26(39)15-19-13-21(28(32,33)34)16-22(14-19)29(35,36)37/h1-3,5-8,13-14,16-17H,4,9-12,15,18H2.
What are the key properties of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate?
2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate has a molecular weight of 668.48 g/mol, XLogP of 7.93, 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 benzenesulfonate is sourced from PubChem (CID 11468009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).