(2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane

C14H18F3N3O2 — CID 124886380

IUPAC(2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)nn2)C[C@@]2(CCCOC2)O1
InChIInChI=1S/C14H18F3N3O2/c1-10-7-20(8-13(22-10)5-2-6-21-9-13)12-4-3-11(18-19-12)14(15,16)17/h3-4,10H,2,5-9H2,1H3/t10-,13-/m1/s1
InChIKeyAFRPAPQTNGVSOM-ZWNOBZJWSA-N
MW317.31 g/mol
LogP2.27
Rot. Bonds1

About (2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane

(2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane (PubChem CID 124886380) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is (2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane
PubChem CID124886380
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name(2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)nn2)C[C@@]2(CCCOC2)O1
InChIInChI=1S/C14H18F3N3O2/c1-10-7-20(8-13(22-10)5-2-6-21-9-13)12-4-3-11(18-19-12)14(15,16)17/h3-4,10H,2,5-9H2,1H3/t10-,13-/m1/s1
InChIKeyAFRPAPQTNGVSOM-ZWNOBZJWSA-N
XLogP2.27
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,6S)-4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane
CID 124888708
6-[(2S,6S)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]pyridine-2-carbonitrile
CID 124887089
(2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane
CID 124887240
N-methyl-2-(2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)pyridine-3-carboxamide
CID 136539303
methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450067
3-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-6-(trifluoromethyl)pyridazine
CID 162588651
(2R,6R)-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-1,8-dioxa-4-azaspiro[5.5]undecane
CID 129347386
2-methyl-2-phenyl-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine
CID 133420103
(3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid
CID 122063588
1-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-2,6-dione
CID 99837317
6-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyridine-2-carboxylic acid
CID 122057048
(5R,7S)-7-methyl-9-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 124743549

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of (2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane (CID 124886380) is (2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for (2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for (2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane is C[C@@H]1CN(c2ccc(C(F)(F)F)nn2)C[C@@]2(CCCOC2)O1.
What is the InChIKey of (2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is AFRPAPQTNGVSOM-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-10-7-20(8-13(22-10)5-2-6-21-9-13)12-4-3-11(18-19-12)14(15,16)17/h3-4,10H,2,5-9H2,1H3/t10-,13-/m1/s1.
What are the key properties of (2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane?
(2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 317.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 124886380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).