tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate

C24H26F4N2O6S — CID 129224399

About tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate

tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 129224399) has the molecular formula C24H26F4N2O6S and a molecular weight of 546.54 g/mol. Its IUPAC name is tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 129224399
• Molecular Formula: C24H26F4N2O6S
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.14
• IUPAC Name: tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(C)(O)C(F)(F)F)c(F)c1
• InChI: InChI=1S/C24H26F4N2O6S/c1-22(2,3)36-21(32)30-12-13-10-15(37(5,34)35)7-8-16(13)19(30)20(31)29-14-6-9-17(18(25)11-14)23(4,33)24(26,27)28/h6-11,19,33H,12H2,1-5H3,(H,29,31)
• InChIKey: RVBMVTKLRMOPMR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate (CID 129224399) is tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(C)(O)C(F)(F)F)c(F)c1.

What is the InChIKey of tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is RVBMVTKLRMOPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N2O6S/c1-22(2,3)36-21(32)30-12-13-10-15(37(5,34)35)7-8-16(13)19(30)20(31)29-14-6-9-17(18(25)11-14)23(4,33)24(26,27)28/h6-11,19,33H,12H2,1-5H3,(H,29,31).

What are the key properties of tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate?

tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 546.54 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 129224399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).