(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C21H24F3N3O2 — CID 172672510

IUPAC(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(c4cc(C(F)(F)F)ccn4)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C21H24F3N3O2/c1-12-3-4-18(13(2)26-12)29-19-8-15-11-27(10-14(15)7-17(19)28)20-9-16(5-6-25-20)21(22,23)24/h3-6,9,14-15,17,19,28H,7-8,10-11H2,1-2H3/t14-,15+,17+,19+/m0/s1
InChIKeyXQXMQPHGBBHGAS-BUIAKZPTSA-N
MW407.44 g/mol
LogP3.77
Rot. Bonds3

About (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172672510) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172672510
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(c4cc(C(F)(F)F)ccn4)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C21H24F3N3O2/c1-12-3-4-18(13(2)26-12)29-19-8-15-11-27(10-14(15)7-17(19)28)20-9-16(5-6-25-20)21(22,23)24/h3-6,9,14-15,17,19,28H,7-8,10-11H2,1-2H3/t14-,15+,17+,19+/m0/s1
InChIKeyXQXMQPHGBBHGAS-BUIAKZPTSA-N
XLogP3.77
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-2-(2-aminopyrimidin-4-yl)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912090
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661089
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 172656426
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175641100
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dimethylimidazo[4,5-b]pyridin-7-yl)methanone
CID 172661866
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172672660
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-aminocyclopentyl)methanone
CID 172662130
4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one
CID 172664665
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172657406
1-[(6-methyl-2-pyridinyl)methyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 163346011
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone
CID 172673893
(3R,4R)-4-(hydroxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
CID 155915627

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172672510) is (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1ccc(O[C@@H]2C[C@@H]3CN(c4cc(C(F)(F)F)ccn4)C[C@@H]3C[C@H]2O)c(C)n1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is XQXMQPHGBBHGAS-BUIAKZPTSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-12-3-4-18(13(2)26-12)29-19-8-15-11-27(10-14(15)7-17(19)28)20-9-16(5-6-25-20)21(22,23)24/h3-6,9,14-15,17,19,28H,7-8,10-11H2,1-2H3/t14-,15+,17+,19+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 407.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172672510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).