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

C23H26ClF4NO6S — CID 86604256

IUPAC1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
SMILESCOCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.Cl
InChIInChI=1S/C23H25F4NO6S.ClH/c1-33-15-14-28-12-10-22(11-13-28,21(29)30)35(31,32)19-8-4-17(5-9-19)16-2-6-18(7-3-16)34-23(26,27)20(24)25;/h2-9,20H,10-15H2,1H3,(H,29,30);1H
InChIKeyCXNYUHPQJANHJC-UHFFFAOYSA-N
MW555.97 g/mol
LogP4.35
Rot. Bonds10

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

1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride (PubChem CID 86604256) has the molecular formula C23H26ClF4NO6S and a molecular weight of 555.97 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
PubChem CID86604256
Molecular FormulaC23H26ClF4NO6S
Molecular Weight555.97 g/mol
Exact Mass555.11
IUPAC Name1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
SMILESCOCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.Cl
InChIInChI=1S/C23H25F4NO6S.ClH/c1-33-15-14-28-12-10-22(11-13-28,21(29)30)35(31,32)19-8-4-17(5-9-19)16-2-6-18(7-3-16)34-23(26,27)20(24)25;/h2-9,20H,10-15H2,1H3,(H,29,30);1H
InChIKeyCXNYUHPQJANHJC-UHFFFAOYSA-N
XLogP4.35
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.97
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride with MolForge

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Related Compounds

N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 9850194
N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10098609
(3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 10116385
1-ethyl-N-hydroxy-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10391421
1-(4-Fluorobenzyl)-4-(4-butoxy-benzenesulfonyl)-piperidine-4-carboxylic acid
CID 10884843
N-hydroxy-1-methyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
CID 11755309
2-[Methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid
CID 18677892
Tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxylate
CID 21931368
2,2-Dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441195
1,1-Dimethylethyl 4-({[3-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
CID 24993711
1,1-Dimethylethyl 4-({[2'-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
CID 24993712
1-Methylethyl 4-({[2'-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
CID 24994029

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride (CID 86604256) is 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride is COCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.Cl.
What is the InChIKey of 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The InChIKey is CXNYUHPQJANHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4NO6S.ClH/c1-33-15-14-28-12-10-22(11-13-28,21(29)30)35(31,32)19-8-4-17(5-9-19)16-2-6-18(7-3-16)34-23(26,27)20(24)25;/h2-9,20H,10-15H2,1H3,(H,29,30);1H.
What are the key properties of 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride has a molecular weight of 555.97 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 86604256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).