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

C28H22Cl3F6NO4S — CID 11296941

IUPAC2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H22Cl3F6NO4S/c29-21-3-5-22(6-4-21)43(40,41)42-11-9-26(18-2-7-23(30)24(31)15-18)8-1-10-38(16-26)25(39)17-12-19(27(32,33)34)14-20(13-17)28(35,36)37/h2-7,12-15H,1,8-11,16H2
InChIKeyCNYAFSTZQZRSFW-UHFFFAOYSA-N
MW688.90 g/mol
LogP8.65
Rot. Bonds7

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

2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate (PubChem CID 11296941) has the molecular formula C28H22Cl3F6NO4S and a molecular weight of 688.90 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate
PubChem CID11296941
Molecular FormulaC28H22Cl3F6NO4S
Molecular Weight688.90 g/mol
Exact Mass687.02
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H22Cl3F6NO4S/c29-21-3-5-22(6-4-21)43(40,41)42-11-9-26(18-2-7-23(30)24(31)15-18)8-1-10-38(16-26)25(39)17-12-19(27(32,33)34)14-20(13-17)28(35,36)37/h2-7,12-15H,1,8-11,16H2
InChIKeyCNYAFSTZQZRSFW-UHFFFAOYSA-N
XLogP8.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 58.65
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-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate (CID 11296941) is 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccc(Cl)cc2)(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 4-chlorobenzenesulfonate?
The InChIKey is CNYAFSTZQZRSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3F6NO4S/c29-21-3-5-22(6-4-21)43(40,41)42-11-9-26(18-2-7-23(30)24(31)15-18)8-1-10-38(16-26)25(39)17-12-19(27(32,33)34)14-20(13-17)28(35,36)37/h2-7,12-15H,1,8-11,16H2.
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate?
2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate has a molecular weight of 688.90 g/mol, XLogP of 8.65, 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 4-chlorobenzenesulfonate is sourced from PubChem (CID 11296941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).