N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide

C14H16F4N6O4S — CID 135895385

IUPACN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCCNc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NO
InChIInChI=1S/C14H16F4N6O4S/c1-29(26,27)20-6-2-5-19-12-11(23-28-24-12)13(22-25)21-8-3-4-10(15)9(7-8)14(16,17)18/h3-4,7,20,25H,2,5-6H2,1H3,(H,19,24)(H,21,22)
InChIKeyYHEQSGUVCLJBDT-UHFFFAOYSA-N
MW440.38 g/mol
LogP1.64
Rot. Bonds8

About N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135895385) has the molecular formula C14H16F4N6O4S and a molecular weight of 440.38 g/mol. Its IUPAC name is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135895385
Molecular FormulaC14H16F4N6O4S
Molecular Weight440.38 g/mol
Exact Mass440.09
IUPAC NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCCNc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NO
InChIInChI=1S/C14H16F4N6O4S/c1-29(26,27)20-6-2-5-19-12-11(23-28-24-12)13(22-25)21-8-3-4-10(15)9(7-8)14(16,17)18/h3-4,7,20,25H,2,5-6H2,1H3,(H,19,24)(H,21,22)
InChIKeyYHEQSGUVCLJBDT-UHFFFAOYSA-N
XLogP1.64
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 135895385) is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)NCCCNc1nonc1/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-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is YHEQSGUVCLJBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N6O4S/c1-29(26,27)20-6-2-5-19-12-11(23-28-24-12)13(22-25)21-8-3-4-10(15)9(7-8)14(16,17)18/h3-4,7,20,25H,2,5-6H2,1H3,(H,19,24)(H,21,22).
What are the key properties of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 440.38 g/mol, XLogP of 1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135895385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).