N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide

C20H19F3N4O4 — CID 163123561

IUPACN-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
SMILES[O-][NH+](O)c1cccc(-c2noc(C3CC(O)CN3Cc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C20H19F3N4O4/c21-20(22,23)14-6-4-12(5-7-14)10-26-11-16(28)9-17(26)19-24-18(25-31-19)13-2-1-3-15(8-13)27(29)30/h1-8,16-17,27-29H,9-11H2
InChIKeyCKEJMTXNPFNRPC-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.47
Rot. Bonds5

About N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide

N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide (PubChem CID 163123561) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
PubChem CID163123561
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC NameN-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
SMILES[O-][NH+](O)c1cccc(-c2noc(C3CC(O)CN3Cc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C20H19F3N4O4/c21-20(22,23)14-6-4-12(5-7-14)10-26-11-16(28)9-17(26)19-24-18(25-31-19)13-2-1-3-15(8-13)27(29)30/h1-8,16-17,27-29H,9-11H2
InChIKeyCKEJMTXNPFNRPC-UHFFFAOYSA-N
XLogP2.47
TPSA110.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 163123564
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163157870
3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide
CID 163136353
N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
CID 163157206
1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506580
1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506588
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163146866
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743556
(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744337
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26743718
5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(thiophen-2-ylmethyl)pyrrolidin-3-ol
CID 74506797
1-(pyridin-4-ylmethyl)-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506891

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide?
The IUPAC name of N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide (CID 163123561) is N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide is [O-][NH+](O)c1cccc(-c2noc(C3CC(O)CN3Cc3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide?
The InChIKey is CKEJMTXNPFNRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c21-20(22,23)14-6-4-12(5-7-14)10-26-11-16(28)9-17(26)19-24-18(25-31-19)13-2-1-3-15(8-13)27(29)30/h1-8,16-17,27-29H,9-11H2.
What are the key properties of N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide?
N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide has a molecular weight of 436.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide is sourced from PubChem (CID 163123561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).