1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C55H61F16N5O13S2 — CID 157197913

IUPAC1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34F5N3O5S.C23H25F5N2O4S.2C2HF3O2/c1-2-36-16-14-26(15-17-36,25(37)35-41-24-5-3-4-18-40-24)42(38,39)22-9-7-21(8-10-22)23-11-6-20(19-34-23)12-13-27(29,30)28(31,32)33;1-2-30-13-11-21(12-14-30,20(31)32)35(33,34)18-6-4-17(5-7-18)19-8-3-16(15-29-19)9-10-22(24,25)23(26,27)28;2*3-2(4,5)1(6)7/h6-11,19,24H,2-5,12-18H2,1H3,(H,35,37);3-8,15H,2,9-14H2,1H3,(H,31,32);2*(H,6,7)
InChIKeyQGUXRXSOVHIOFI-UHFFFAOYSA-N
MW1368.22 g/mol
LogP10.94
Rot. Bonds18

About 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 157197913) has the molecular formula C55H61F16N5O13S2 and a molecular weight of 1368.22 g/mol. Its IUPAC name is 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID157197913
Molecular FormulaC55H61F16N5O13S2
Molecular Weight1368.22 g/mol
Exact Mass1367.35
IUPAC Name1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34F5N3O5S.C23H25F5N2O4S.2C2HF3O2/c1-2-36-16-14-26(15-17-36,25(37)35-41-24-5-3-4-18-40-24)42(38,39)22-9-7-21(8-10-22)23-11-6-20(19-34-23)12-13-27(29,30)28(31,32)33;1-2-30-13-11-21(12-14-30,20(31)32)35(33,34)18-6-4-17(5-7-18)19-8-3-16(15-29-19)9-10-22(24,25)23(26,27)28;2*3-2(4,5)1(6)7/h6-11,19,24H,2-5,12-18H2,1H3,(H,35,37);3-8,15H,2,9-14H2,1H3,(H,31,32);2*(H,6,7)
InChIKeyQGUXRXSOVHIOFI-UHFFFAOYSA-N
XLogP10.94
TPSA260.00 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.22
LogP ≤ 510.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 58623051
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623082
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623087
1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623109
1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623116
1-Cyclopropyl-4-{4-[5-(3,3,4,4,4-pentafluoro-butyl)-pyrazin-2-yl]-benzenesulfonyl}-piperidine-4-carboxylic acid (tetrahydro-pyran-2-yloxy)-amide
CID 58623136
1-ethyl-4-{4-[5-(3,3,4,4,4-pentafluoro-butyl)-pyrazin-2-yl]-benzenesulfonyl}-piperidine-4-carboxylic Acid (tetrahydro-pyran-2-yloxy)-amide
CID 58623181
4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 58623216
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623226
[4-({4-[5-(3, 3, 4, 4, 4-pentafluorobutyl)(2-pyridyl)]phenyl}sulfonyl)perhydro-2H-pyran-4-yl]-N-perhydro-2H-pyran-2-yloxycarboxamide
CID 58623247
1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 58623267
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623272

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 157197913) is 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is CCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QGUXRXSOVHIOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F5N3O5S.C23H25F5N2O4S.2C2HF3O2/c1-2-36-16-14-26(15-17-36,25(37)35-41-24-5-3-4-18-40-24)42(38,39)22-9-7-21(8-10-22)23-11-6-20(19-34-23)12-13-27(29,30)28(31,32)33;1-2-30-13-11-21(12-14-30,20(31)32)35(33,34)18-6-4-17(5-7-18)19-8-3-16(15-29-19)9-10-22(24,25)23(26,27)28;2*3-2(4,5)1(6)7/h6-11,19,24H,2-5,12-18H2,1H3,(H,35,37);3-8,15H,2,9-14H2,1H3,(H,31,32);2*(H,6,7).
What are the key properties of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1368.22 g/mol, XLogP of 10.94, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157197913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).