4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide

C19H27F4N3O6S — CID 21069163

IUPAC4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(O)(O)N2CCC(c3ccc(OCC(F)(F)C(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C19H27F4N3O6S/c20-16(21)19(22,23)12-32-14-1-2-15(24-11-14)13-3-7-26(8-4-13)33(29,30)18(17(27)25-28)5-9-31-10-6-18/h1-2,11,13,16,28-30H,3-10,12H2,(H,25,27)
InChIKeyLXZOHQNFPDKLNN-UHFFFAOYSA-N
MW501.50 g/mol
LogP3.26
Rot. Bonds8

About 4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide

4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide (PubChem CID 21069163) has the molecular formula C19H27F4N3O6S and a molecular weight of 501.50 g/mol. Its IUPAC name is 4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide
PubChem CID21069163
Molecular FormulaC19H27F4N3O6S
Molecular Weight501.50 g/mol
Exact Mass501.16
IUPAC Name4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(O)(O)N2CCC(c3ccc(OCC(F)(F)C(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C19H27F4N3O6S/c20-16(21)19(22,23)12-32-14-1-2-15(24-11-14)13-3-7-26(8-4-13)33(29,30)18(17(27)25-28)5-9-31-10-6-18/h1-2,11,13,16,28-30H,3-10,12H2,(H,25,27)
InChIKeyLXZOHQNFPDKLNN-UHFFFAOYSA-N
XLogP3.26
TPSA124.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Pilavapadin
CID 118419773
Aak1-IN-5
CID 118420559
US10155760, Example 184
CID 118420064
US10155760, Example 185
CID 118420380
US10155760, Example 175
CID 118429795
US10155760, Example 174
CID 118429837
US10155760, Example 183
CID 118429896
US10155760, Example 186
CID 118429897
N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide
CID 10096121
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutoxy)pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10390777
N-hydroxy-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyridin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide
CID 10414222
N-hydroxy-4-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]sulfonyloxane-4-carboxamide
CID 10458603

Frequently Asked Questions

What is the IUPAC name of 4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide (CID 21069163) is 4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(S(O)(O)N2CCC(c3ccc(OCC(F)(F)C(F)F)cn3)CC2)CCOCC1.
What is the InChIKey of 4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide?
The InChIKey is LXZOHQNFPDKLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F4N3O6S/c20-16(21)19(22,23)12-32-14-1-2-15(24-11-14)13-3-7-26(8-4-13)33(29,30)18(17(27)25-28)5-9-31-10-6-18/h1-2,11,13,16,28-30H,3-10,12H2,(H,25,27).
What are the key properties of 4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide?
4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide has a molecular weight of 501.50 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dihydroxy-[4-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 21069163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).