1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride

C22H24ClF4NO5S — CID 86594139

IUPAC1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
SMILESCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.Cl
InChIInChI=1S/C22H23F4NO5S.ClH/c1-2-27-13-11-21(12-14-27,20(28)29)33(30,31)18-9-5-16(6-10-18)15-3-7-17(8-4-15)32-22(25,26)19(23)24;/h3-10,19H,2,11-14H2,1H3,(H,28,29);1H
InChIKeyUNTZDZYWSHXLDO-UHFFFAOYSA-N
MW525.95 g/mol
LogP4.72
Rot. Bonds8

About 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride

1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride (PubChem CID 86594139) has the molecular formula C22H24ClF4NO5S and a molecular weight of 525.95 g/mol. Its IUPAC name is 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
PubChem CID86594139
Molecular FormulaC22H24ClF4NO5S
Molecular Weight525.95 g/mol
Exact Mass525.10
IUPAC Name1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
SMILESCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.Cl
InChIInChI=1S/C22H23F4NO5S.ClH/c1-2-27-13-11-21(12-14-27,20(28)29)33(30,31)18-9-5-16(6-10-18)15-3-7-17(8-4-15)32-22(25,26)19(23)24;/h3-10,19H,2,11-14H2,1H3,(H,28,29);1H
InChIKeyUNTZDZYWSHXLDO-UHFFFAOYSA-N
XLogP4.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.95
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride (CID 86594139) is 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride is CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.Cl.
What is the InChIKey of 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The InChIKey is UNTZDZYWSHXLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO5S.ClH/c1-2-27-13-11-21(12-14-27,20(28)29)33(30,31)18-9-5-16(6-10-18)15-3-7-17(8-4-15)32-22(25,26)19(23)24;/h3-10,19H,2,11-14H2,1H3,(H,28,29);1H.
What are the key properties of 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride has a molecular weight of 525.95 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 86594139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).