1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide

C21H19F6N3O5S — CID 129205182

IUPAC1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide
SMILESCNC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H19F6N3O5S/c1-28-18(32)30-10-11-9-14(36(2,34)35)7-8-15(11)16(30)17(31)29-13-5-3-12(4-6-13)19(33,20(22,23)24)21(25,26)27/h3-9,16,33H,10H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyKITJFQIVUFPUPD-UHFFFAOYSA-N
MW539.45 g/mol
LogP3.24
Rot. Bonds4

About 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide

1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide (PubChem CID 129205182) has the molecular formula C21H19F6N3O5S and a molecular weight of 539.45 g/mol. Its IUPAC name is 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide
PubChem CID129205182
Molecular FormulaC21H19F6N3O5S
Molecular Weight539.45 g/mol
Exact Mass539.09
IUPAC Name1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide
SMILESCNC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H19F6N3O5S/c1-28-18(32)30-10-11-9-14(36(2,34)35)7-8-15(11)16(30)17(31)29-13-5-3-12(4-6-13)19(33,20(22,23)24)21(25,26)27/h3-9,16,33H,10H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyKITJFQIVUFPUPD-UHFFFAOYSA-N
XLogP3.24
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.45
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide?
The IUPAC name of 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide (CID 129205182) is 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide?
The canonical SMILES for 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide is CNC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide?
The InChIKey is KITJFQIVUFPUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O5S/c1-28-18(32)30-10-11-9-14(36(2,34)35)7-8-15(11)16(30)17(31)29-13-5-3-12(4-6-13)19(33,20(22,23)24)21(25,26)27/h3-9,16,33H,10H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide?
1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide has a molecular weight of 539.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-methyl-5-methylsulfonyl-1,3-dihydroisoindole-1,2-dicarboxamide is sourced from PubChem (CID 129205182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).