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

C18H23F3N2O3S — CID 165379257

IUPAC6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(CN3CCC(S(C)(=O)=O)C3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C18H23F3N2O3S/c1-11(2)23-10-15-14(17(23)24)6-12(7-16(15)18(19,20)21)8-22-5-4-13(9-22)27(3,25)26/h6-7,11,13H,4-5,8-10H2,1-3H3
InChIKeyIMJOGINMCPKCDB-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.69
Rot. Bonds4

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

6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165379257) has the molecular formula C18H23F3N2O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165379257
Molecular FormulaC18H23F3N2O3S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC Name6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(CN3CCC(S(C)(=O)=O)C3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C18H23F3N2O3S/c1-11(2)23-10-15-14(17(23)24)6-12(7-16(15)18(19,20)21)8-22-5-4-13(9-22)27(3,25)26/h6-7,11,13H,4-5,8-10H2,1-3H3
InChIKeyIMJOGINMCPKCDB-UHFFFAOYSA-N
XLogP2.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165379257) is 6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)N1Cc2c(cc(CN3CCC(S(C)(=O)=O)C3)cc2C(F)(F)F)C1=O.
What is the InChIKey of 6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is IMJOGINMCPKCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3S/c1-11(2)23-10-15-14(17(23)24)6-12(7-16(15)18(19,20)21)8-22-5-4-13(9-22)27(3,25)26/h6-7,11,13H,4-5,8-10H2,1-3H3.
What are the key properties of 6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 404.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165379257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).