2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole

C20H21F3N2O2S — CID 135290426

IUPAC2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(N2Cc3ccccc3C2)CC1
InChIInChI=1S/C20H21F3N2O2S/c21-20(22,23)17-5-7-19(8-6-17)28(26,27)25-11-9-18(10-12-25)24-13-15-3-1-2-4-16(15)14-24/h1-8,18H,9-14H2
InChIKeyILIZDXZKJNOLSO-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.87
Rot. Bonds3

About 2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole

2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole (PubChem CID 135290426) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole
PubChem CID135290426
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Name2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(N2Cc3ccccc3C2)CC1
InChIInChI=1S/C20H21F3N2O2S/c21-20(22,23)17-5-7-19(8-6-17)28(26,27)25-11-9-18(10-12-25)24-13-15-3-1-2-4-16(15)14-24/h1-8,18H,9-14H2
InChIKeyILIZDXZKJNOLSO-UHFFFAOYSA-N
XLogP3.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole?
The IUPAC name of 2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole (CID 135290426) is 2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(N2Cc3ccccc3C2)CC1.
What is the InChIKey of 2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole?
The InChIKey is ILIZDXZKJNOLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c21-20(22,23)17-5-7-19(8-6-17)28(26,27)25-11-9-18(10-12-25)24-13-15-3-1-2-4-16(15)14-24/h1-8,18H,9-14H2.
What are the key properties of 2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole?
2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole has a molecular weight of 410.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-dihydroisoindole is sourced from PubChem (CID 135290426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).