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

C49H56ClF8N3O11S2 — CID 157214444

IUPAC1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
SMILESCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.Cl
InChIInChI=1S/C27H32F4N2O6S.C22H23F4NO5S.ClH/c1-2-33-16-14-26(15-17-33,25(34)32-39-23-5-3-4-18-37-23)40(35,36)22-12-8-20(9-13-22)19-6-10-21(11-7-19)38-27(30,31)24(28)29;1-2-27-13-11-21(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;/h6-13,23-24H,2-5,14-18H2,1H3,(H,32,34);3-10,19H,2,11-14H2,1H3,(H,28,29);1H
InChIKeyPDPDDWUIOBVOOH-UHFFFAOYSA-N
MW1114.57 g/mol
LogP9.52
Rot. Bonds18

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

1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride (PubChem CID 157214444) has the molecular formula C49H56ClF8N3O11S2 and a molecular weight of 1114.57 g/mol. Its IUPAC name is 1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
PubChem CID157214444
Molecular FormulaC49H56ClF8N3O11S2
Molecular Weight1114.57 g/mol
Exact Mass1113.29
IUPAC Name1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
SMILESCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.Cl
InChIInChI=1S/C27H32F4N2O6S.C22H23F4NO5S.ClH/c1-2-33-16-14-26(15-17-33,25(34)32-39-23-5-3-4-18-37-23)40(35,36)22-12-8-20(9-13-22)19-6-10-21(11-7-19)38-27(30,31)24(28)29;1-2-27-13-11-21(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;/h6-13,23-24H,2-5,14-18H2,1H3,(H,32,34);3-10,19H,2,11-14H2,1H3,(H,28,29);1H
InChIKeyPDPDDWUIOBVOOH-UHFFFAOYSA-N
XLogP9.52
TPSA178.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.57
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride (CID 157214444) is 1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;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-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride is CCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.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-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The InChIKey is PDPDDWUIOBVOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N2O6S.C22H23F4NO5S.ClH/c1-2-33-16-14-26(15-17-33,25(34)32-39-23-5-3-4-18-37-23)40(35,36)22-12-8-20(9-13-22)19-6-10-21(11-7-19)38-27(30,31)24(28)29;1-2-27-13-11-21(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;/h6-13,23-24H,2-5,14-18H2,1H3,(H,32,34);3-10,19H,2,11-14H2,1H3,(H,28,29);1H.
What are the key properties of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride has a molecular weight of 1114.57 g/mol, XLogP of 9.52, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 157214444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).