2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole

C25H31F3N2O5S2 — CID 166850760

IUPAC2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole
SMILESCCS(=O)(=O)c1cc(CN2Cc3ccc(C(F)(F)F)cc3C2)ccc1OCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C25H31F3N2O5S2/c1-3-37(33,34)24-12-19(14-29-15-20-5-6-22(25(26,27)28)13-21(20)16-29)4-7-23(24)35-17-18-8-10-30(11-9-18)36(2,31)32/h4-7,12-13,18H,3,8-11,14-17H2,1-2H3
InChIKeyNVSSKHYDIWIQGH-UHFFFAOYSA-N
MW560.66 g/mol
LogP4.07
Rot. Bonds8

About 2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole

2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole (PubChem CID 166850760) has the molecular formula C25H31F3N2O5S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole
PubChem CID166850760
Molecular FormulaC25H31F3N2O5S2
Molecular Weight560.66 g/mol
Exact Mass560.16
IUPAC Name2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole
SMILESCCS(=O)(=O)c1cc(CN2Cc3ccc(C(F)(F)F)cc3C2)ccc1OCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C25H31F3N2O5S2/c1-3-37(33,34)24-12-19(14-29-15-20-5-6-22(25(26,27)28)13-21(20)16-29)4-7-23(24)35-17-18-8-10-30(11-9-18)36(2,31)32/h4-7,12-13,18H,3,8-11,14-17H2,1-2H3
InChIKeyNVSSKHYDIWIQGH-UHFFFAOYSA-N
XLogP4.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole?
The IUPAC name of 2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole (CID 166850760) is 2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole?
The canonical SMILES for 2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole is CCS(=O)(=O)c1cc(CN2Cc3ccc(C(F)(F)F)cc3C2)ccc1OCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole?
The InChIKey is NVSSKHYDIWIQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O5S2/c1-3-37(33,34)24-12-19(14-29-15-20-5-6-22(25(26,27)28)13-21(20)16-29)4-7-23(24)35-17-18-8-10-30(11-9-18)36(2,31)32/h4-7,12-13,18H,3,8-11,14-17H2,1-2H3.
What are the key properties of 2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole?
2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole has a molecular weight of 560.66 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole is sourced from PubChem (CID 166850760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).