4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one

C22H22F4N2O3 — CID 68680205

IUPAC4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(F)c2c1C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c1CNC2=O
InChIInChI=1S/C22H22F4N2O3/c1-20(2)10-21(30,22(24,25)26)18(16-13(23)7-8-15(31-3)17(16)20)28-14-6-4-5-11-12(14)9-27-19(11)29/h4-8,18,28,30H,9-10H2,1-3H3,(H,27,29)
InChIKeyUWTUGRKOJSGXMS-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.21
Rot. Bonds3

About 4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one

4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 68680205) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one
PubChem CID68680205
Molecular FormulaC22H22F4N2O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(F)c2c1C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c1CNC2=O
InChIInChI=1S/C22H22F4N2O3/c1-20(2)10-21(30,22(24,25)26)18(16-13(23)7-8-15(31-3)17(16)20)28-14-6-4-5-11-12(14)9-27-19(11)29/h4-8,18,28,30H,9-10H2,1-3H3,(H,27,29)
InChIKeyUWTUGRKOJSGXMS-UHFFFAOYSA-N
XLogP4.21
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one (CID 68680205) is 4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one is COc1ccc(F)c2c1C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c1CNC2=O.
What is the InChIKey of 4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is UWTUGRKOJSGXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c1-20(2)10-21(30,22(24,25)26)18(16-13(23)7-8-15(31-3)17(16)20)28-14-6-4-5-11-12(14)9-27-19(11)29/h4-8,18,28,30H,9-10H2,1-3H3,(H,27,29).
What are the key properties of 4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one?
4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 438.42 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 68680205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).