(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

C22H26F3N3O2 — CID 172661089

IUPAC(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
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(Cc4ccc(C(F)(F)F)nc4)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C22H26F3N3O2/c1-13-3-5-19(14(2)27-13)30-20-8-17-12-28(11-16(17)7-18(20)29)10-15-4-6-21(26-9-15)22(23,24)25/h3-6,9,16-18,20,29H,7-8,10-12H2,1-2H3/t16-,17+,18+,20+/m0/s1
InChIKeyLDOYGYUESVYPFB-JRBPQWBISA-N
MW421.46 g/mol
LogP3.76
Rot. Bonds4

About (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

(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 (PubChem CID 172661089) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172661089
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name(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
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(Cc4ccc(C(F)(F)F)nc4)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C22H26F3N3O2/c1-13-3-5-19(14(2)27-13)30-20-8-17-12-28(11-16(17)7-18(20)29)10-15-4-6-21(26-9-15)22(23,24)25/h3-6,9,16-18,20,29H,7-8,10-12H2,1-2H3/t16-,17+,18+,20+/m0/s1
InChIKeyLDOYGYUESVYPFB-JRBPQWBISA-N
XLogP3.76
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660296
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660429
(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-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176503410
[(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
1-[3-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one
CID 172672801
1-[2-[(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-oxoethyl]-3-methylimidazolidin-2-one
CID 172668673
[(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
N,4-dimethyl-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 171996048

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(O[C@@H]2C[C@@H]3CN(Cc4ccc(C(F)(F)F)nc4)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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is LDOYGYUESVYPFB-JRBPQWBISA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-13-3-5-19(14(2)27-13)30-20-8-17-12-28(11-16(17)7-18(20)29)10-15-4-6-21(26-9-15)22(23,24)25/h3-6,9,16-18,20,29H,7-8,10-12H2,1-2H3/t16-,17+,18+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.46 g/mol, XLogP of 3.76, 4 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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172661089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).