(3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide

C15H19F3N4O4 — CID 171557274

IUPAC(3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(/C(N)=N/O)C[C@@H]2O1
InChIInChI=1S/C15H19F3N4O4/c1-14(2)25-9-7-22(13(19)21-23)6-8(12(9)26-14)24-11-5-3-4-10(20-11)15(16,17)18/h3-5,8-9,12,23H,6-7H2,1-2H3,(H2,19,21)/t8-,9-,12+/m0/s1
InChIKeyRWIYNWKBEVWGCM-HOTUBEGUSA-N
MW376.34 g/mol
LogP1.39
Rot. Bonds2

About (3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide

(3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide (PubChem CID 171557274) has the molecular formula C15H19F3N4O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is (3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide.

Molecular Properties

Compound Name(3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide
PubChem CID171557274
Molecular FormulaC15H19F3N4O4
Molecular Weight376.34 g/mol
Exact Mass376.14
IUPAC Name(3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(/C(N)=N/O)C[C@@H]2O1
InChIInChI=1S/C15H19F3N4O4/c1-14(2)25-9-7-22(13(19)21-23)6-8(12(9)26-14)24-11-5-3-4-10(20-11)15(16,17)18/h3-5,8-9,12,23H,6-7H2,1-2H3,(H2,19,21)/t8-,9-,12+/m0/s1
InChIKeyRWIYNWKBEVWGCM-HOTUBEGUSA-N
XLogP1.39
TPSA102.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide with MolForge

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Related Compounds

(3aS,7S,7aR)-2,2-dimethyl-5-(1,2,4-oxadiazol-3-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557010
(3S,4S,5S)-1-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171557089
(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonitrile
CID 171557252
2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide
CID 171557288
(3aS,7S,7aR)-2,2,5-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557664
(3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557753
[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
CID 171557780
(3aS,7S,7aR)-N'-acetyl-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbohydrazide
CID 171557988
(3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171558000
(3S,4S,5S)-1-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171558359
2-[[(4R,7S,7aR)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171558455
[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
CID 171558493

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide?
The IUPAC name of (3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide (CID 171557274) is (3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide.
What is the SMILES notation for (3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide?
The canonical SMILES for (3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide is CC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(/C(N)=N/O)C[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide?
The InChIKey is RWIYNWKBEVWGCM-HOTUBEGUSA-N. The full InChI is InChI=1S/C15H19F3N4O4/c1-14(2)25-9-7-22(13(19)21-23)6-8(12(9)26-14)24-11-5-3-4-10(20-11)15(16,17)18/h3-5,8-9,12,23H,6-7H2,1-2H3,(H2,19,21)/t8-,9-,12+/m0/s1.
What are the key properties of (3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide?
(3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide has a molecular weight of 376.34 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-N'-hydroxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboximidamide is sourced from PubChem (CID 171557274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).