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

C29H24Cl3F6NO4S — CID 11456769

IUPAC2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate
SMILESO=C(Cc1cc(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/C29H24Cl3F6NO4S/c30-22-3-5-23(6-4-22)44(41,42)43-11-9-27(19-2-7-24(31)25(32)16-19)8-1-10-39(17-27)26(40)14-18-12-20(28(33,34)35)15-21(13-18)29(36,37)38/h2-7,12-13,15-16H,1,8-11,14,17H2
InChIKeyMSIGXQZMMMZKSO-UHFFFAOYSA-N
MW702.93 g/mol
LogP8.58
Rot. Bonds8

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

2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate (PubChem CID 11456769) has the molecular formula C29H24Cl3F6NO4S and a molecular weight of 702.93 g/mol. Its IUPAC name is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate
PubChem CID11456769
Molecular FormulaC29H24Cl3F6NO4S
Molecular Weight702.93 g/mol
Exact Mass701.04
IUPAC Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate
SMILESO=C(Cc1cc(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/C29H24Cl3F6NO4S/c30-22-3-5-23(6-4-22)44(41,42)43-11-9-27(19-2-7-24(31)25(32)16-19)8-1-10-39(17-27)26(40)14-18-12-20(28(33,34)35)15-21(13-18)29(36,37)38/h2-7,12-13,15-16H,1,8-11,14,17H2
InChIKeyMSIGXQZMMMZKSO-UHFFFAOYSA-N
XLogP8.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.93
LogP ≤ 58.58
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 4-chlorobenzenesulfonate?
The IUPAC name of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate (CID 11456769) is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate?
The canonical SMILES for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate is O=C(Cc1cc(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-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate?
The InChIKey is MSIGXQZMMMZKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3F6NO4S/c30-22-3-5-23(6-4-22)44(41,42)43-11-9-27(19-2-7-24(31)25(32)16-19)8-1-10-39(17-27)26(40)14-18-12-20(28(33,34)35)15-21(13-18)29(36,37)38/h2-7,12-13,15-16H,1,8-11,14,17H2.
What are the key properties of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate?
2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate has a molecular weight of 702.93 g/mol, XLogP of 8.58, 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-chlorobenzenesulfonate is sourced from PubChem (CID 11456769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).