N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide

C14H15F4N7O5S — CID 159775426

IUPACN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[2H]C1([2H])N(S(N)(=O)=O)C([2H])([2H])C1(O)CNc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NO
InChIInChI=1S/C14H15F4N7O5S/c15-9-2-1-7(3-8(9)14(16,17)18)21-12(22-27)10-11(24-30-23-10)20-4-13(26)5-25(6-13)31(19,28)29/h1-3,26-27H,4-6H2,(H,20,24)(H,21,22)(H2,19,28,29)/i5D2,6D2
InChIKeyOXNMHNDURHPYEQ-NZLXMSDQSA-N
MW473.40 g/mol
LogP-0.05
Rot. Bonds6

About N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 159775426) has the molecular formula C14H15F4N7O5S and a molecular weight of 473.40 g/mol. Its IUPAC name is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID159775426
Molecular FormulaC14H15F4N7O5S
Molecular Weight473.40 g/mol
Exact Mass473.10
IUPAC NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[2H]C1([2H])N(S(N)(=O)=O)C([2H])([2H])C1(O)CNc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NO
InChIInChI=1S/C14H15F4N7O5S/c15-9-2-1-7(3-8(9)14(16,17)18)21-12(22-27)10-11(24-30-23-10)20-4-13(26)5-25(6-13)31(19,28)29/h1-3,26-27H,4-6H2,(H,20,24)(H,21,22)(H2,19,28,29)/i5D2,6D2
InChIKeyOXNMHNDURHPYEQ-NZLXMSDQSA-N
XLogP-0.05
TPSA179.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 159775426) is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide is [2H]C1([2H])N(S(N)(=O)=O)C([2H])([2H])C1(O)CNc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NO.
What is the InChIKey of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is OXNMHNDURHPYEQ-NZLXMSDQSA-N. The full InChI is InChI=1S/C14H15F4N7O5S/c15-9-2-1-7(3-8(9)14(16,17)18)21-12(22-27)10-11(24-30-23-10)20-4-13(26)5-25(6-13)31(19,28)29/h1-3,26-27H,4-6H2,(H,20,24)(H,21,22)(H2,19,28,29)/i5D2,6D2.
What are the key properties of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 473.40 g/mol, XLogP of -0.05, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 159775426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).