ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate

C23H22F6N2O6 — CID 4641078

About ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate

ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate (PubChem CID 4641078) has the molecular formula C23H22F6N2O6 and a molecular weight of 536.43 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate
• PubChem CID: 4641078
• Molecular Formula: C23H22F6N2O6
• Molecular Weight: 536.43 g/mol
• Exact Mass: 536.14
• IUPAC Name: ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate
• SMILES: CCOC(=O)C(NC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1C)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C23H22F6N2O6/c1-4-37-17(32)20(22(24,25)26,14-8-6-5-7-9-14)31-19(34)30-16-11-10-15(12-13(16)2)21(35,18(33)36-3)23(27,28)29/h5-12,35H,4H2,1-3H3,(H2,30,31,34)
• InChIKey: YLTKNVZKAKDOFK-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate?

The IUPAC name of ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate (CID 4641078) is ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate.

What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate?

The canonical SMILES for ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate is CCOC(=O)C(NC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1C)(c1ccccc1)C(F)(F)F.

What is the InChIKey of ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate?

The InChIKey is YLTKNVZKAKDOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O6/c1-4-37-17(32)20(22(24,25)26,14-8-6-5-7-9-14)31-19(34)30-16-11-10-15(12-13(16)2)21(35,18(33)36-3)23(27,28)29/h5-12,35H,4H2,1-3H3,(H2,30,31,34).

What are the key properties of ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate?

ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate has a molecular weight of 536.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate is sourced from PubChem (CID 4641078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).