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

C57H65F16N5O15S2 — CID 161008020

IUPAC1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.COCCN1CCC(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/C29H36F5N3O6S.C24H27F5N2O5S.2C2HF3O2/c1-41-19-17-37-15-13-27(14-16-37,26(38)36-43-25-4-2-3-18-42-25)44(39,40)23-8-6-22(7-9-23)24-10-5-21(20-35-24)11-12-28(30,31)29(32,33)34;1-36-15-14-31-12-10-22(11-13-31,21(32)33)37(34,35)19-5-3-18(4-6-19)20-7-2-17(16-30-20)8-9-23(25,26)24(27,28)29;2*3-2(4,5)1(6)7/h5-10,20,25H,2-4,11-19H2,1H3,(H,36,38);2-7,16H,8-15H2,1H3,(H,32,33);2*(H,6,7)
InChIKeyBSGXPFWGPXDWHF-UHFFFAOYSA-N
MW1428.27 g/mol
LogP10.19
Rot. Bonds22

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

1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161008020) has the molecular formula C57H65F16N5O15S2 and a molecular weight of 1428.27 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-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-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID161008020
Molecular FormulaC57H65F16N5O15S2
Molecular Weight1428.27 g/mol
Exact Mass1427.37
IUPAC Name1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.COCCN1CCC(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/C29H36F5N3O6S.C24H27F5N2O5S.2C2HF3O2/c1-41-19-17-37-15-13-27(14-16-37,26(38)36-43-25-4-2-3-18-42-25)44(39,40)23-8-6-22(7-9-23)24-10-5-21(20-35-24)11-12-28(30,31)29(32,33)34;1-36-15-14-31-12-10-22(11-13-31,21(32)33)37(34,35)19-5-3-18(4-6-19)20-7-2-17(16-30-20)8-9-23(25,26)24(27,28)29;2*3-2(4,5)1(6)7/h5-10,20,25H,2-4,11-19H2,1H3,(H,36,38);2-7,16H,8-15H2,1H3,(H,32,33);2*(H,6,7)
InChIKeyBSGXPFWGPXDWHF-UHFFFAOYSA-N
XLogP10.19
TPSA278.46 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.27
LogP ≤ 510.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-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

1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 142845952
N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 58623161
1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 58623144
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46938910
4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 20620466
N-hydroxy-4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carboxamide;N-(oxan-2-yloxy)-4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 157129570
1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11584241
N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
CID 160746555
1-methyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11684589
N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylic acid
CID 159348848
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 20620255
4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide
CID 58623260

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-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-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 161008020) is 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-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-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-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-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is COCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.COCCN1CCC(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-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-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 BSGXPFWGPXDWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F5N3O6S.C24H27F5N2O5S.2C2HF3O2/c1-41-19-17-37-15-13-27(14-16-37,26(38)36-43-25-4-2-3-18-42-25)44(39,40)23-8-6-22(7-9-23)24-10-5-21(20-35-24)11-12-28(30,31)29(32,33)34;1-36-15-14-31-12-10-22(11-13-31,21(32)33)37(34,35)19-5-3-18(4-6-19)20-7-2-17(16-30-20)8-9-23(25,26)24(27,28)29;2*3-2(4,5)1(6)7/h5-10,20,25H,2-4,11-19H2,1H3,(H,36,38);2-7,16H,8-15H2,1H3,(H,32,33);2*(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-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 1428.27 g/mol, XLogP of 10.19, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-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 161008020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).