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

C37H33F3N2O6S — CID 129224380

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

9H-fluoren-9-ylmethyl 5-(cyclopropylmethylsulfonyl)-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 129224380) has the molecular formula C37H33F3N2O6S and a molecular weight of 690.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 5-(cyclopropylmethylsulfonyl)-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-(cyclopropylmethylsulfonyl)-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 129224380
• Molecular Formula: C37H33F3N2O6S
• Molecular Weight: 690.74 g/mol
• Exact Mass: 690.20
• IUPAC Name: 9H-fluoren-9-ylmethyl 5-(cyclopropylmethylsulfonyl)-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(O)(c1ccc(NC(=O)C2c3ccc(S(=O)(=O)CC4CC4)cc3CN2C(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(F)(F)F
• InChI: InChI=1S/C37H33F3N2O6S/c1-36(45,37(38,39)40)24-12-14-25(15-13-24)41-34(43)33-27-17-16-26(49(46,47)21-22-10-11-22)18-23(27)19-42(33)35(44)48-20-32-30-8-4-2-6-28(30)29-7-3-5-9-31(29)32/h2-9,12-18,22,32-33,45H,10-11,19-21H2,1H3,(H,41,43)
• InChIKey: HESXNCNHFRGRTH-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.74
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 5-(cyclopropylmethylsulfonyl)-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-(cyclopropylmethylsulfonyl)-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (CID 129224380) is 9H-fluoren-9-ylmethyl 5-(cyclopropylmethylsulfonyl)-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-(cyclopropylmethylsulfonyl)-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-(cyclopropylmethylsulfonyl)-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is CC(O)(c1ccc(NC(=O)C2c3ccc(S(=O)(=O)CC4CC4)cc3CN2C(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(F)(F)F.

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

The InChIKey is HESXNCNHFRGRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N2O6S/c1-36(45,37(38,39)40)24-12-14-25(15-13-24)41-34(43)33-27-17-16-26(49(46,47)21-22-10-11-22)18-23(27)19-42(33)35(44)48-20-32-30-8-4-2-6-28(30)29-7-3-5-9-31(29)32/h2-9,12-18,22,32-33,45H,10-11,19-21H2,1H3,(H,41,43).

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

9H-fluoren-9-ylmethyl 5-(cyclopropylmethylsulfonyl)-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 690.74 g/mol, XLogP of 7.08, 8 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-(cyclopropylmethylsulfonyl)-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 129224380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).