9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate

C35H31F3N2O6S — CID 129224389

About 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate

9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 129224389) has the molecular formula C35H31F3N2O6S and a molecular weight of 664.70 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 129224389
• Molecular Formula: C35H31F3N2O6S
• Molecular Weight: 664.70 g/mol
• Exact Mass: 664.19
• IUPAC Name: 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
• SMILES: CCS(=O)(=O)c1ccc2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2C(=O)Nc1ccc(C(C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C35H31F3N2O6S/c1-3-47(44,45)24-16-17-25-21(18-24)19-40(31(25)32(41)39-23-14-12-22(13-15-23)34(2,43)35(36,37)38)33(42)46-20-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-18,30-31,43H,3,19-20H2,1-2H3,(H,39,41)
• InChIKey: ZYIOZQKHUTXRKE-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (CID 129224389) is 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is CCS(=O)(=O)c1ccc2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2C(=O)Nc1ccc(C(C)(O)C(F)(F)F)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is ZYIOZQKHUTXRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N2O6S/c1-3-47(44,45)24-16-17-25-21(18-24)19-40(31(25)32(41)39-23-14-12-22(13-15-23)34(2,43)35(36,37)38)33(42)46-20-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-18,30-31,43H,3,19-20H2,1-2H3,(H,39,41).

What are the key properties of 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?

9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 664.70 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 129224389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).