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

C29H25Cl2F6NO4S — CID 11763790

IUPAC2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C29H25Cl2F6NO4S/c1-18-3-6-23(7-4-18)43(40,41)42-12-10-27(20-5-8-24(30)25(31)16-20)9-2-11-38(17-27)26(39)19-13-21(28(32,33)34)15-22(14-19)29(35,36)37/h3-8,13-16H,2,9-12,17H2,1H3
InChIKeyDFHRXOWOAWMLPI-UHFFFAOYSA-N
MW668.48 g/mol
LogP8.31
Rot. Bonds7

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

2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 11763790) has the molecular formula C29H25Cl2F6NO4S and a molecular weight of 668.48 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate
PubChem CID11763790
Molecular FormulaC29H25Cl2F6NO4S
Molecular Weight668.48 g/mol
Exact Mass667.08
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C29H25Cl2F6NO4S/c1-18-3-6-23(7-4-18)43(40,41)42-12-10-27(20-5-8-24(30)25(31)16-20)9-2-11-38(17-27)26(39)19-13-21(28(32,33)34)15-22(14-19)29(35,36)37/h3-8,13-16H,2,9-12,17H2,1H3
InChIKeyDFHRXOWOAWMLPI-UHFFFAOYSA-N
XLogP8.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.48
LogP ≤ 58.31
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-methylbenzenesulfonate?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate (CID 11763790) is 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is DFHRXOWOAWMLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F6NO4S/c1-18-3-6-23(7-4-18)43(40,41)42-12-10-27(20-5-8-24(30)25(31)16-20)9-2-11-38(17-27)26(39)19-13-21(28(32,33)34)15-22(14-19)29(35,36)37/h3-8,13-16H,2,9-12,17H2,1H3.
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate?
2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 668.48 g/mol, XLogP of 8.31, 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-methylbenzenesulfonate is sourced from PubChem (CID 11763790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).