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

C18H20F4N4O2 — CID 172670763

IUPAC(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCn1nc(C(F)(F)F)nc1N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C18H20F4N4O2/c1-25-17(23-16(24-25)18(20,21)22)26-8-10-6-14(27)15(7-11(10)9-26)28-13-4-2-12(19)3-5-13/h2-5,10-11,14-15,27H,6-9H2,1H3/t10-,11+,14+,15+/m0/s1
InChIKeyCKGHOWPAVLGWQR-RBDSIQFVSA-N
MW400.38 g/mol
LogP2.63
Rot. Bonds3

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

(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172670763) has the molecular formula C18H20F4N4O2 and a molecular weight of 400.38 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172670763
Molecular FormulaC18H20F4N4O2
Molecular Weight400.38 g/mol
Exact Mass400.15
IUPAC Name(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCn1nc(C(F)(F)F)nc1N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C18H20F4N4O2/c1-25-17(23-16(24-25)18(20,21)22)26-8-10-6-14(27)15(7-11(10)9-26)28-13-4-2-12(19)3-5-13/h2-5,10-11,14-15,27H,6-9H2,1H3/t10-,11+,14+,15+/m0/s1
InChIKeyCKGHOWPAVLGWQR-RBDSIQFVSA-N
XLogP2.63
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172670763) is (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cn1nc(C(F)(F)F)nc1N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is CKGHOWPAVLGWQR-RBDSIQFVSA-N. The full InChI is InChI=1S/C18H20F4N4O2/c1-25-17(23-16(24-25)18(20,21)22)26-8-10-6-14(27)15(7-11(10)9-26)28-13-4-2-12(19)3-5-13/h2-5,10-11,14-15,27H,6-9H2,1H3/t10-,11+,14+,15+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 400.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172670763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).