N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid

C23H26F3N3O7S — CID 11226558

IUPACN-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)C1C2CCCCC2CCN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O5S.C2HF3O2/c25-21(23-26)20-19-4-2-1-3-15(19)11-14-24(20)30(27,28)18-7-5-16(6-8-18)29-17-9-12-22-13-10-17;3-2(4,5)1(6)7/h5-10,12-13,15,19-20,26H,1-4,11,14H2,(H,23,25);(H,6,7)
InChIKeyPYWWYWCVINBAQB-UHFFFAOYSA-N
MW545.54 g/mol
LogP3.58
Rot. Bonds5

About N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid

N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11226558) has the molecular formula C23H26F3N3O7S and a molecular weight of 545.54 g/mol. Its IUPAC name is N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11226558
Molecular FormulaC23H26F3N3O7S
Molecular Weight545.54 g/mol
Exact Mass545.14
IUPAC NameN-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)C1C2CCCCC2CCN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O5S.C2HF3O2/c25-21(23-26)20-19-4-2-1-3-15(19)11-14-24(20)30(27,28)18-7-5-16(6-8-18)29-17-9-12-22-13-10-17;3-2(4,5)1(6)7/h5-10,12-13,15,19-20,26H,1-4,11,14H2,(H,23,25);(H,6,7)
InChIKeyPYWWYWCVINBAQB-UHFFFAOYSA-N
XLogP3.58
TPSA146.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 53.58
H-Bond Donors ≤ 53
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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Related Compounds

(1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide
CID 11166804
(3R)-N-hydroxy-4-(4-pyridin-4-yloxyphenyl)sulfonylmorpholine-3-carboxamide
CID 18345616
[2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate
CID 66791379
methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate
CID 57199102
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 18345631
(3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide
CID 143262973
(2R,4S)-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxy-4-pyrrolidin-1-ylpyrrolidine-2-carboxamide
CID 10789671
N-hydroxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide
CID 140516726
(2R)-2-cyclohexyl-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]acetamide
CID 20683090
(3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide
CID 59663821

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid (CID 11226558) is N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NO)C1C2CCCCC2CCN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PYWWYWCVINBAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S.C2HF3O2/c25-21(23-26)20-19-4-2-1-3-15(19)11-14-24(20)30(27,28)18-7-5-16(6-8-18)29-17-9-12-22-13-10-17;3-2(4,5)1(6)7/h5-10,12-13,15,19-20,26H,1-4,11,14H2,(H,23,25);(H,6,7).
What are the key properties of N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid?
N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 545.54 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11226558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).