1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide

C28H36F3N3O5S — CID 58623116

IUPAC1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C28H36F3N3O5S/c1-2-34-17-15-27(16-18-34,26(35)33-39-25-7-3-4-19-38-25)40(36,37)23-11-9-22(10-12-23)24-13-8-21(20-32-24)6-5-14-28(29,30)31/h8-13,20,25H,2-7,14-19H2,1H3,(H,33,35)
InChIKeyJLVZYLIFFWPUNM-UHFFFAOYSA-N
MW583.67 g/mol
LogP4.84
Rot. Bonds10

About 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide

1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 58623116) has the molecular formula C28H36F3N3O5S and a molecular weight of 583.67 g/mol. Its IUPAC name is 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID58623116
Molecular FormulaC28H36F3N3O5S
Molecular Weight583.67 g/mol
Exact Mass583.23
IUPAC Name1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C28H36F3N3O5S/c1-2-34-17-15-27(16-18-34,26(35)33-39-25-7-3-4-19-38-25)40(36,37)23-11-9-22(10-12-23)24-13-8-21(20-32-24)6-5-14-28(29,30)31/h8-13,20,25H,2-7,14-19H2,1H3,(H,33,35)
InChIKeyJLVZYLIFFWPUNM-UHFFFAOYSA-N
XLogP4.84
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[4-[5-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10007916
4-[4-[5-(3,3-difluorobutyl)pyridin-2-yl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10027315
1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10098643
1-cyclopropyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10098988
1-cyclopropyl-4-[4-[5-(2-fluorophenyl)-2-pyridinyl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 10255233
N-hydroxy-4-(2-methoxyethoxy)-1-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide
CID 10256856
4-[4-[5-(2,2-difluoropropyl)pyridin-2-yl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10366341
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10368990
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10390098
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 10392658
N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10411874
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10412528

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide (CID 58623116) is 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide is CCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CC1.
What is the InChIKey of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is JLVZYLIFFWPUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O5S/c1-2-34-17-15-27(16-18-34,26(35)33-39-25-7-3-4-19-38-25)40(36,37)23-11-9-22(10-12-23)24-13-8-21(20-32-24)6-5-14-28(29,30)31/h8-13,20,25H,2-7,14-19H2,1H3,(H,33,35).
What are the key properties of 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?
1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 58623116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).