1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide

C21H21F3N2O7S — CID 22707806

IUPAC1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C21H21F3N2O7S/c1-14(27)26-12-10-20(11-13-26,19(28)25-29)34(30,31)18-8-6-16(7-9-18)32-15-2-4-17(5-3-15)33-21(22,23)24/h2-9,29H,10-13H2,1H3,(H,25,28)
InChIKeyQDGVTWBFTFHWOG-UHFFFAOYSA-N
MW502.47 g/mol
LogP3.04
Rot. Bonds6

About 1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide

1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 22707806) has the molecular formula C21H21F3N2O7S and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID22707806
Molecular FormulaC21H21F3N2O7S
Molecular Weight502.47 g/mol
Exact Mass502.10
IUPAC Name1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C21H21F3N2O7S/c1-14(27)26-12-10-20(11-13-26,19(28)25-29)34(30,31)18-8-6-16(7-9-18)32-15-2-4-17(5-3-15)33-21(22,23)24/h2-9,29H,10-13H2,1H3,(H,25,28)
InChIKeyQDGVTWBFTFHWOG-UHFFFAOYSA-N
XLogP3.04
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide (CID 22707806) is 1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is QDGVTWBFTFHWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O7S/c1-14(27)26-12-10-20(11-13-26,19(28)25-29)34(30,31)18-8-6-16(7-9-18)32-15-2-4-17(5-3-15)33-21(22,23)24/h2-9,29H,10-13H2,1H3,(H,25,28).
What are the key properties of 1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 502.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 22707806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).