7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one

C21H23F3N4O2 — CID 123880101

IUPAC7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
SMILESCc1cc(NC(c2cccnc2)N2CCOCC2)cc2c1C(=O)N(CC(F)(F)F)C2
InChIInChI=1S/C21H23F3N4O2/c1-14-9-17(10-16-12-28(13-21(22,23)24)20(29)18(14)16)26-19(15-3-2-4-25-11-15)27-5-7-30-8-6-27/h2-4,9-11,19,26H,5-8,12-13H2,1H3
InChIKeyLTXUETTXQPUFTA-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.35
Rot. Bonds5

About 7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one

7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one (PubChem CID 123880101) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
PubChem CID123880101
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
SMILESCc1cc(NC(c2cccnc2)N2CCOCC2)cc2c1C(=O)N(CC(F)(F)F)C2
InChIInChI=1S/C21H23F3N4O2/c1-14-9-17(10-16-12-28(13-21(22,23)24)20(29)18(14)16)26-19(15-3-2-4-25-11-15)27-5-7-30-8-6-27/h2-4,9-11,19,26H,5-8,12-13H2,1H3
InChIKeyLTXUETTXQPUFTA-UHFFFAOYSA-N
XLogP3.35
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
The IUPAC name of 7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one (CID 123880101) is 7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one is Cc1cc(NC(c2cccnc2)N2CCOCC2)cc2c1C(=O)N(CC(F)(F)F)C2.
What is the InChIKey of 7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
The InChIKey is LTXUETTXQPUFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-14-9-17(10-16-12-28(13-21(22,23)24)20(29)18(14)16)26-19(15-3-2-4-25-11-15)27-5-7-30-8-6-27/h2-4,9-11,19,26H,5-8,12-13H2,1H3.
What are the key properties of 7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one has a molecular weight of 420.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one is sourced from PubChem (CID 123880101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).