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

C50H59ClF8N2O12S2 — CID 158925759

IUPACtert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(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.COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.Cl
InChIInChI=1S/C27H33F4NO6S.C23H25F4NO6S.ClH/c1-25(2,3)38-24(33)26(13-15-32(16-14-26)17-18-36-4)39(34,35)22-11-7-20(8-12-22)19-5-9-21(10-6-19)37-27(30,31)23(28)29;1-33-15-14-28-12-10-22(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;/h5-12,23H,13-18H2,1-4H3;2-9,20H,10-15H2,1H3,(H,29,30);1H
InChIKeyCVLMNCOASJJCQF-UHFFFAOYSA-N
MW1131.59 g/mol
LogP9.54
Rot. Bonds20

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

tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride (PubChem CID 158925759) has the molecular formula C50H59ClF8N2O12S2 and a molecular weight of 1131.59 g/mol. Its IUPAC name is tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
PubChem CID158925759
Molecular FormulaC50H59ClF8N2O12S2
Molecular Weight1131.59 g/mol
Exact Mass1130.31
IUPAC Nametert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(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.COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.Cl
InChIInChI=1S/C27H33F4NO6S.C23H25F4NO6S.ClH/c1-25(2,3)38-24(33)26(13-15-32(16-14-26)17-18-36-4)39(34,35)22-11-7-20(8-12-22)19-5-9-21(10-6-19)37-27(30,31)23(28)29;1-33-15-14-28-12-10-22(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;/h5-12,23H,13-18H2,1-4H3;2-9,20H,10-15H2,1H3,(H,29,30);1H
InChIKeyCVLMNCOASJJCQF-UHFFFAOYSA-N
XLogP9.54
TPSA175.28 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.59
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride (CID 158925759) is tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;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.COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.Cl.
What is the InChIKey of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The InChIKey is CVLMNCOASJJCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4NO6S.C23H25F4NO6S.ClH/c1-25(2,3)38-24(33)26(13-15-32(16-14-26)17-18-36-4)39(34,35)22-11-7-20(8-12-22)19-5-9-21(10-6-19)37-27(30,31)23(28)29;1-33-15-14-28-12-10-22(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;/h5-12,23H,13-18H2,1-4H3;2-9,20H,10-15H2,1H3,(H,29,30);1H.
What are the key properties of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride has a molecular weight of 1131.59 g/mol, XLogP of 9.54, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;1-(2-methoxyethyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 158925759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).