4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide

C20H29F2N3O5S — CID 10027315

IUPAC4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCC(F)(F)CCc1ccc(C2CCN(S(=O)(=O)C3(C(=O)NO)CCOCC3)CC2)nc1
InChIInChI=1S/C20H29F2N3O5S/c1-19(21,22)7-4-15-2-3-17(23-14-15)16-5-10-25(11-6-16)31(28,29)20(18(26)24-27)8-12-30-13-9-20/h2-3,14,16,27H,4-13H2,1H3,(H,24,26)
InChIKeyXAFMVNYMPAXLGB-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.23
Rot. Bonds7

About 4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 10027315) has the molecular formula C20H29F2N3O5S and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID10027315
Molecular FormulaC20H29F2N3O5S
Molecular Weight461.53 g/mol
Exact Mass461.18
IUPAC Name4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCC(F)(F)CCc1ccc(C2CCN(S(=O)(=O)C3(C(=O)NO)CCOCC3)CC2)nc1
InChIInChI=1S/C20H29F2N3O5S/c1-19(21,22)7-4-15-2-3-17(23-14-15)16-5-10-25(11-6-16)31(28,29)20(18(26)24-27)8-12-30-13-9-20/h2-3,14,16,27H,4-13H2,1H3,(H,24,26)
InChIKeyXAFMVNYMPAXLGB-UHFFFAOYSA-N
XLogP2.23
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.23
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-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 10027315) is 4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide is CC(F)(F)CCc1ccc(C2CCN(S(=O)(=O)C3(C(=O)NO)CCOCC3)CC2)nc1.
What is the InChIKey of 4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is XAFMVNYMPAXLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O5S/c1-19(21,22)7-4-15-2-3-17(23-14-15)16-5-10-25(11-6-16)31(28,29)20(18(26)24-27)8-12-30-13-9-20/h2-3,14,16,27H,4-13H2,1H3,(H,24,26).
What are the key properties of 4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 10027315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).