N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide

C20H21F3N2O4S2 — CID 59966497

IUPACN-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C20H21F3N2O4S2/c1-25-12-10-19(11-13-25,18(26)24-27)31(28,29)17-8-6-16(7-9-17)30-15-4-2-14(3-5-15)20(21,22)23/h2-9,27H,10-13H2,1H3,(H,24,26)
InChIKeyNDYQLKQSFGNBQX-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.60
Rot. Bonds5

About N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide

N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 59966497) has the molecular formula C20H21F3N2O4S2 and a molecular weight of 474.53 g/mol. Its IUPAC name is N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide
PubChem CID59966497
Molecular FormulaC20H21F3N2O4S2
Molecular Weight474.53 g/mol
Exact Mass474.09
IUPAC NameN-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C20H21F3N2O4S2/c1-25-12-10-19(11-13-25,18(26)24-27)31(28,29)17-8-6-16(7-9-17)30-15-4-2-14(3-5-15)20(21,22)23/h2-9,27H,10-13H2,1H3,(H,24,26)
InChIKeyNDYQLKQSFGNBQX-UHFFFAOYSA-N
XLogP3.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.60
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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Related Compounds

N-hydroxy-1-methylsulfonyl-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11684850
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide
CID 22485358
N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 22485386
N-hydroxy-1-methyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 11589972
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyloxane-4-carboxamide
CID 22485342
4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 22985922
N-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 158009034
1-methyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11684589
N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 172742819
4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride
CID 161136041
N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide
CID 53328573
1-tert-butyl-N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10075568

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide (CID 59966497) is N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide is CN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is NDYQLKQSFGNBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S2/c1-25-12-10-19(11-13-25,18(26)24-27)31(28,29)17-8-6-16(7-9-17)30-15-4-2-14(3-5-15)20(21,22)23/h2-9,27H,10-13H2,1H3,(H,24,26).
What are the key properties of N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide?
N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 474.53 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 59966497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).