4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide

C20H27F4N3O5S — CID 21069100

IUPAC4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)N2CCC(F)(c3ccc(CCCC(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C20H27F4N3O5S/c21-18(16-4-3-15(14-25-16)2-1-5-20(22,23)24)6-10-27(11-7-18)33(30,31)19(17(28)26-29)8-12-32-13-9-19/h3-4,14,29H,1-2,5-13H2,(H,26,28)
InChIKeyQGCVHKUXODIQHW-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.61
Rot. Bonds7

About 4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 21069100) has the molecular formula C20H27F4N3O5S and a molecular weight of 497.51 g/mol. Its IUPAC name is 4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID21069100
Molecular FormulaC20H27F4N3O5S
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Name4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)N2CCC(F)(c3ccc(CCCC(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C20H27F4N3O5S/c21-18(16-4-3-15(14-25-16)2-1-5-20(22,23)24)6-10-27(11-7-18)33(30,31)19(17(28)26-29)8-12-32-13-9-19/h3-4,14,29H,1-2,5-13H2,(H,26,28)
InChIKeyQGCVHKUXODIQHW-UHFFFAOYSA-N
XLogP2.61
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 21069100) is 4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)N2CCC(F)(c3ccc(CCCC(F)(F)F)cn3)CC2)CCOCC1.
What is the InChIKey of 4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is QGCVHKUXODIQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F4N3O5S/c21-18(16-4-3-15(14-25-16)2-1-5-20(22,23)24)6-10-27(11-7-18)33(30,31)19(17(28)26-29)8-12-32-13-9-19/h3-4,14,29H,1-2,5-13H2,(H,26,28).
What are the key properties of 4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 497.51 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 21069100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).