[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate

C40H30F6N2O4 — CID 23641303

About [9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate

[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate (PubChem CID 23641303) has the molecular formula C40H30F6N2O4 and a molecular weight of 716.68 g/mol. Its IUPAC name is [9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: [9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate
• PubChem CID: 23641303
• Molecular Formula: C40H30F6N2O4
• Molecular Weight: 716.68 g/mol
• Exact Mass: 716.21
• IUPAC Name: [9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate
• SMILES: CC(C(=O)OCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C40H30F6N2O4/c1-24(25-16-20-28(21-17-25)48-35(49)32-11-3-2-8-29(32)26-14-18-27(19-15-26)40(44,45)46)36(50)52-23-38(37(51)47-22-39(41,42)43)33-12-6-4-9-30(33)31-10-5-7-13-34(31)38/h2-21,24H,22-23H2,1H3,(H,47,51)(H,48,49)
• InChIKey: YBCUOOHHOIJDSW-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.68
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate?

The IUPAC name of [9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate (CID 23641303) is [9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate.

What is the SMILES notation for [9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate?

The canonical SMILES for [9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate is CC(C(=O)OCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of [9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate?

The InChIKey is YBCUOOHHOIJDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F6N2O4/c1-24(25-16-20-28(21-17-25)48-35(49)32-11-3-2-8-29(32)26-14-18-27(19-15-26)40(44,45)46)36(50)52-23-38(37(51)47-22-39(41,42)43)33-12-6-4-9-30(33)31-10-5-7-13-34(31)38/h2-21,24H,22-23H2,1H3,(H,47,51)(H,48,49).

What are the key properties of [9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate?

[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate has a molecular weight of 716.68 g/mol, XLogP of 8.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate is sourced from PubChem (CID 23641303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).