6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

C20H19F3N2O2 — CID 155324550

IUPAC6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CN3CCOCC3)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)18-11-14(12-24-6-8-27-9-7-24)10-16-17(18)13-25(19(16)26)15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-13H2
InChIKeyNJHLQJXGQKJQAV-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.70
Rot. Bonds3

About 6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155324550) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is 6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155324550
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CN3CCOCC3)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)18-11-14(12-24-6-8-27-9-7-24)10-16-17(18)13-25(19(16)26)15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-13H2
InChIKeyNJHLQJXGQKJQAV-UHFFFAOYSA-N
XLogP3.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 155449752
2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119576
2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile
CID 155450493
6-[(2-methylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349702
6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378939
2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-3H-isoindol-1-one
CID 139360575
6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410713
1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile
CID 139349819
6-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350760
2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155200505
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155451079
6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378618

Frequently Asked Questions

What is the IUPAC name of 6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155324550) is 6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cc(CN3CCOCC3)cc(C(F)(F)F)c2CN1c1ccccc1.
What is the InChIKey of 6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is NJHLQJXGQKJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c21-20(22,23)18-11-14(12-24-6-8-27-9-7-24)10-16-17(18)13-25(19(16)26)15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-13H2.
What are the key properties of 6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 376.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155324550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).