(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

C17H21F3N4O5 — CID 171557988

IUPAC(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
SMILESCC(=O)NNC(=O)N1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C17H21F3N4O5/c1-9(25)22-23-15(26)24-7-10(14-11(8-24)28-16(2,3)29-14)27-13-6-4-5-12(21-13)17(18,19)20/h4-6,10-11,14H,7-8H2,1-3H3,(H,22,25)(H,23,26)/t10-,11-,14+/m0/s1
InChIKeyQPBZFTCYQPCDFA-COPLHBTASA-N
MW418.37 g/mol
LogP1.44
Rot. Bonds2

About (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

(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 (PubChem CID 171557988) has the molecular formula C17H21F3N4O5 and a molecular weight of 418.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171557988
Molecular FormulaC17H21F3N4O5
Molecular Weight418.37 g/mol
Exact Mass418.15
IUPAC Name(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
SMILESCC(=O)NNC(=O)N1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C17H21F3N4O5/c1-9(25)22-23-15(26)24-7-10(14-11(8-24)28-16(2,3)29-14)27-13-6-4-5-12(21-13)17(18,19)20/h4-6,10-11,14H,7-8H2,1-3H3,(H,22,25)(H,23,26)/t10-,11-,14+/m0/s1
InChIKeyQPBZFTCYQPCDFA-COPLHBTASA-N
XLogP1.44
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(3S,4S,5S)-N'-acetyl-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbohydrazide
CID 171557401
(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,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
[(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 171558521
(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
CID 171558569
(3aS,7S,7aR)-N'-benzoyl-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 177775634
(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 177775644

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)NNC(=O)N1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is QPBZFTCYQPCDFA-COPLHBTASA-N. The full InChI is InChI=1S/C17H21F3N4O5/c1-9(25)22-23-15(26)24-7-10(14-11(8-24)28-16(2,3)29-14)27-13-6-4-5-12(21-13)17(18,19)20/h4-6,10-11,14H,7-8H2,1-3H3,(H,22,25)(H,23,26)/t10-,11-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.37 g/mol, XLogP of 1.44, 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'-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 is sourced from PubChem (CID 171557988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).