(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C19H19ClF3N3O2 — CID 172672660

IUPAC(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(c3ccnc(C(F)(F)F)n3)C[C@H]2C[C@H]1Oc1cccc(Cl)c1
InChIInChI=1S/C19H19ClF3N3O2/c20-13-2-1-3-14(8-13)28-16-7-12-10-26(9-11(12)6-15(16)27)17-4-5-24-18(25-17)19(21,22)23/h1-5,8,11-12,15-16,27H,6-7,9-10H2/t11-,12+,15+,16+/m0/s1
InChIKeySXDROFQJCNZGPH-UAXWRAGISA-N
MW413.83 g/mol
LogP3.80
Rot. Bonds3

About (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172672660) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172672660
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Name(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(c3ccnc(C(F)(F)F)n3)C[C@H]2C[C@H]1Oc1cccc(Cl)c1
InChIInChI=1S/C19H19ClF3N3O2/c20-13-2-1-3-14(8-13)28-16-7-12-10-26(9-11(12)6-15(16)27)17-4-5-24-18(25-17)19(21,22)23/h1-5,8,11-12,15-16,27H,6-7,9-10H2/t11-,12+,15+,16+/m0/s1
InChIKeySXDROFQJCNZGPH-UAXWRAGISA-N
XLogP3.80
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-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-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661811
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660202
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone
CID 172670290
(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
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-ethoxy-2-methylpropan-1-one
CID 172669628
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-benzimidazol-2-yl)methanone
CID 172668449
methyl 3-[[(3aS,5R,6R,7aR)-2-(4-acetyl-2-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172661931
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912462
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride
CID 172912751
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 172665420
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone
CID 172660080
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 172665660

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (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) is (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(c3ccnc(C(F)(F)F)n3)C[C@H]2C[C@H]1Oc1cccc(Cl)c1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is SXDROFQJCNZGPH-UAXWRAGISA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c20-13-2-1-3-14(8-13)28-16-7-12-10-26(9-11(12)6-15(16)27)17-4-5-24-18(25-17)19(21,22)23/h1-5,8,11-12,15-16,27H,6-7,9-10H2/t11-,12+,15+,16+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 413.83 g/mol, XLogP of 3.80, 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-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172672660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).