6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

C22H23F3N2O2 — CID 165378947

IUPAC6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)CN(Cc1cc3c(c(C(F)(F)F)c1)CN(C(C)C)C3=O)C2
InChIInChI=1S/C22H23F3N2O2/c1-13(2)27-12-19-18(21(27)28)6-14(7-20(19)22(23,24)25)9-26-10-15-4-5-17(29-3)8-16(15)11-26/h4-8,13H,9-12H2,1-3H3
InChIKeyGGCKFTUZSMICFX-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.59
Rot. Bonds4

About 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165378947) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165378947
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)CN(Cc1cc3c(c(C(F)(F)F)c1)CN(C(C)C)C3=O)C2
InChIInChI=1S/C22H23F3N2O2/c1-13(2)27-12-19-18(21(27)28)6-14(7-20(19)22(23,24)25)9-26-10-15-4-5-17(29-3)8-16(15)11-26/h4-8,13H,9-12H2,1-3H3
InChIKeyGGCKFTUZSMICFX-UHFFFAOYSA-N
XLogP4.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methoxybenzyl)phthalimide
CID 519849
1H-Isoindole-1,3(2H)-dione, 5,5'-oxybis[2-methyl-
CID 119652
N-[1-(3-Methoxy-phenyl)-2-pyrrolidin-1-yl-ethyl]-N-methyl-2-(4-trifluoromethyl-phenyl)-acetamide
CID 10207990
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 3237226
(R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 16115652
(5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46200246
2-(2-(1-Benzylpiperidin-4-yl)ethyl)-5-methoxyisoindoline-1,3-dione
CID 10474803
(10bR)-9-ethyl-8-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 16115644
(3S)-3-[[4-(4-methoxy-2-methylphenyl)benzoyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 44397350
3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-1H-isoindole-1-carboxamide
CID 60201083
9b-(3-Methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 118719492

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165378947) is 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is COc1ccc2c(c1)CN(Cc1cc3c(c(C(F)(F)F)c1)CN(C(C)C)C3=O)C2.
What is the InChIKey of 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is GGCKFTUZSMICFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-13(2)27-12-19-18(21(27)28)6-14(7-20(19)22(23,24)25)9-26-10-15-4-5-17(29-3)8-16(15)11-26/h4-8,13H,9-12H2,1-3H3.
What are the key properties of 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 404.43 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165378947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).