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

C28H22Cl2F6N2O6S — CID 90939105

IUPAC2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCc2cc([N+](=O)[O-])ccc2S(=O)(=O)O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H22Cl2F6N2O6S/c29-22-4-2-18(14-23(22)30)26(8-6-16-12-21(38(40)41)3-5-24(16)45(42,43)44)7-1-9-37(15-26)25(39)17-10-19(27(31,32)33)13-20(11-17)28(34,35)36/h2-5,10-14H,1,6-9,15H2,(H,42,43,44)
InChIKeyKJAVKBQPIWGJTL-UHFFFAOYSA-N
MW699.45 g/mol
LogP7.99
Rot. Bonds7

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

2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid (PubChem CID 90939105) has the molecular formula C28H22Cl2F6N2O6S and a molecular weight of 699.45 g/mol. Its IUPAC name is 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid
PubChem CID90939105
Molecular FormulaC28H22Cl2F6N2O6S
Molecular Weight699.45 g/mol
Exact Mass698.05
IUPAC Name2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCc2cc([N+](=O)[O-])ccc2S(=O)(=O)O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H22Cl2F6N2O6S/c29-22-4-2-18(14-23(22)30)26(8-6-16-12-21(38(40)41)3-5-24(16)45(42,43)44)7-1-9-37(15-26)25(39)17-10-19(27(31,32)33)13-20(11-17)28(34,35)36/h2-5,10-14H,1,6-9,15H2,(H,42,43,44)
InChIKeyKJAVKBQPIWGJTL-UHFFFAOYSA-N
XLogP7.99
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.45
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid?
The IUPAC name of 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid (CID 90939105) is 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid?
The canonical SMILES for 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCc2cc([N+](=O)[O-])ccc2S(=O)(=O)O)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid?
The InChIKey is KJAVKBQPIWGJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F6N2O6S/c29-22-4-2-18(14-23(22)30)26(8-6-16-12-21(38(40)41)3-5-24(16)45(42,43)44)7-1-9-37(15-26)25(39)17-10-19(27(31,32)33)13-20(11-17)28(34,35)36/h2-5,10-14H,1,6-9,15H2,(H,42,43,44).
What are the key properties of 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid?
2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid has a molecular weight of 699.45 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid is sourced from PubChem (CID 90939105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).