6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

C21H21F3N2O2 — CID 155324556

IUPAC6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2ccccc2)C3=O)CCO1
InChIInChI=1S/C21H21F3N2O2/c1-14-11-25(7-8-28-14)12-15-9-17-18(19(10-15)21(22,23)24)13-26(20(17)27)16-5-3-2-4-6-16/h2-6,9-10,14H,7-8,11-13H2,1H3/t14-/m1/s1
InChIKeyOYUCAJKBVWXXCB-CQSZACIVSA-N
MW390.41 g/mol
LogP4.09
Rot. Bonds3

About 6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155324556) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155324556
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2ccccc2)C3=O)CCO1
InChIInChI=1S/C21H21F3N2O2/c1-14-11-25(7-8-28-14)12-15-9-17-18(19(10-15)21(22,23)24)13-26(20(17)27)16-5-3-2-4-6-16/h2-6,9-10,14H,7-8,11-13H2,1H3/t14-/m1/s1
InChIKeyOYUCAJKBVWXXCB-CQSZACIVSA-N
XLogP4.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155324556) is 6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2ccccc2)C3=O)CCO1.
What is the InChIKey of 6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is OYUCAJKBVWXXCB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-14-11-25(7-8-28-14)12-15-9-17-18(19(10-15)21(22,23)24)13-26(20(17)27)16-5-3-2-4-6-16/h2-6,9-10,14H,7-8,11-13H2,1H3/t14-/m1/s1.
What are the key properties of 6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 390.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155324556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).