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

C18H26F3N3O6S — CID 21069165

IUPAC4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(O)(O)N2CCC(c3ccc(OCC(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C18H26F3N3O6S/c19-18(20,21)12-30-14-1-2-15(22-11-14)13-3-7-24(8-4-13)31(27,28)17(16(25)23-26)5-9-29-10-6-17/h1-2,11,13,26-28H,3-10,12H2,(H,23,25)
InChIKeySCDSGSWZANEWHR-UHFFFAOYSA-N
MW469.48 g/mol
LogP2.92
Rot. Bonds6

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

4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide (PubChem CID 21069165) has the molecular formula C18H26F3N3O6S and a molecular weight of 469.48 g/mol. Its IUPAC name is 4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide
PubChem CID21069165
Molecular FormulaC18H26F3N3O6S
Molecular Weight469.48 g/mol
Exact Mass469.15
IUPAC Name4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(O)(O)N2CCC(c3ccc(OCC(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C18H26F3N3O6S/c19-18(20,21)12-30-14-1-2-15(22-11-14)13-3-7-24(8-4-13)31(27,28)17(16(25)23-26)5-9-29-10-6-17/h1-2,11,13,26-28H,3-10,12H2,(H,23,25)
InChIKeySCDSGSWZANEWHR-UHFFFAOYSA-N
XLogP2.92
TPSA124.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 52.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide (CID 21069165) is 4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(S(O)(O)N2CCC(c3ccc(OCC(F)(F)F)cn3)CC2)CCOCC1.
What is the InChIKey of 4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide?
The InChIKey is SCDSGSWZANEWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O6S/c19-18(20,21)12-30-14-1-2-15(22-11-14)13-3-7-24(8-4-13)31(27,28)17(16(25)23-26)5-9-29-10-6-17/h1-2,11,13,26-28H,3-10,12H2,(H,23,25).
What are the key properties of 4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide?
4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide has a molecular weight of 469.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dihydroxy-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-1-yl]-λ4-sulfanyl]-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 21069165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).