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

C29H24Cl2F6N2O6S — CID 11227874

IUPAC2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccccc2[N+](=O)[O-])(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C29H24Cl2F6N2O6S/c30-22-7-6-19(16-23(22)31)27(9-11-45-46(43,44)25-5-2-1-4-24(25)39(41)42)8-3-10-38(17-27)26(40)14-18-12-20(28(32,33)34)15-21(13-18)29(35,36)37/h1-2,4-7,12-13,15-16H,3,8-11,14,17H2
InChIKeyYAGHVGVIXQKJBL-UHFFFAOYSA-N
MW713.48 g/mol
LogP7.84
Rot. Bonds9

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

2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate (PubChem CID 11227874) has the molecular formula C29H24Cl2F6N2O6S and a molecular weight of 713.48 g/mol. Its IUPAC name is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate
PubChem CID11227874
Molecular FormulaC29H24Cl2F6N2O6S
Molecular Weight713.48 g/mol
Exact Mass712.06
IUPAC Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccccc2[N+](=O)[O-])(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C29H24Cl2F6N2O6S/c30-22-7-6-19(16-23(22)31)27(9-11-45-46(43,44)25-5-2-1-4-24(25)39(41)42)8-3-10-38(17-27)26(40)14-18-12-20(28(32,33)34)15-21(13-18)29(35,36)37/h1-2,4-7,12-13,15-16H,3,8-11,14,17H2
InChIKeyYAGHVGVIXQKJBL-UHFFFAOYSA-N
XLogP7.84
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.48
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 2-nitrobenzenesulfonate?
The IUPAC name of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate (CID 11227874) is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate.
What is the SMILES notation for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate?
The canonical SMILES for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCOS(=O)(=O)c2ccccc2[N+](=O)[O-])(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 2-nitrobenzenesulfonate?
The InChIKey is YAGHVGVIXQKJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2F6N2O6S/c30-22-7-6-19(16-23(22)31)27(9-11-45-46(43,44)25-5-2-1-4-24(25)39(41)42)8-3-10-38(17-27)26(40)14-18-12-20(28(32,33)34)15-21(13-18)29(35,36)37/h1-2,4-7,12-13,15-16H,3,8-11,14,17H2.
What are the key properties of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate?
2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 2-nitrobenzenesulfonate has a molecular weight of 713.48 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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 2-nitrobenzenesulfonate is sourced from PubChem (CID 11227874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).