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

C16H19F3N2O3S — CID 139360459

IUPAC2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1Cc2c(cc(CN3CCC(S(C)(=O)=O)C3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C16H19F3N2O3S/c1-20-9-13-12(15(20)22)5-10(6-14(13)16(17,18)19)7-21-4-3-11(8-21)25(2,23)24/h5-6,11H,3-4,7-9H2,1-2H3
InChIKeyWLJKNIJIUBSILU-UHFFFAOYSA-N
MW376.40 g/mol
LogP1.91
Rot. Bonds3

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

2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360459) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360459
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1Cc2c(cc(CN3CCC(S(C)(=O)=O)C3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C16H19F3N2O3S/c1-20-9-13-12(15(20)22)5-10(6-14(13)16(17,18)19)7-21-4-3-11(8-21)25(2,23)24/h5-6,11H,3-4,7-9H2,1-2H3
InChIKeyWLJKNIJIUBSILU-UHFFFAOYSA-N
XLogP1.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360459) is 2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CN1Cc2c(cc(CN3CCC(S(C)(=O)=O)C3)cc2C(F)(F)F)C1=O.
What is the InChIKey of 2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is WLJKNIJIUBSILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3S/c1-20-9-13-12(15(20)22)5-10(6-14(13)16(17,18)19)7-21-4-3-11(8-21)25(2,23)24/h5-6,11H,3-4,7-9H2,1-2H3.
What are the key properties of 2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 376.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).