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

C22H19F7N2O6 — CID 3515626

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

ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[[4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]propanoate (PubChem CID 3515626) has the molecular formula C22H19F7N2O6 and a molecular weight of 540.39 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[[4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[[4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]propanoate
• PubChem CID: 3515626
• Molecular Formula: C22H19F7N2O6
• Molecular Weight: 540.39 g/mol
• Exact Mass: 540.11
• IUPAC Name: ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[[4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]propanoate
• SMILES: CCOC(=O)C(NC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1)(c1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C22H19F7N2O6/c1-3-37-16(32)19(21(24,25)26,12-4-8-14(23)9-5-12)31-18(34)30-15-10-6-13(7-11-15)20(35,17(33)36-2)22(27,28)29/h4-11,35H,3H2,1-2H3,(H2,30,31,34)
• InChIKey: KNJBEJBZYZMUGK-UHFFFAOYSA-N
• XLogP: 3.89
• 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	540.39
LogP ≤ 5	3.89
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-(4-fluorophenyl)-2-[[4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]propanoate?

The IUPAC name of ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[[4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]propanoate (CID 3515626) is ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[[4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]propanoate.

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

The canonical SMILES for ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[[4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]propanoate is CCOC(=O)C(NC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1)(c1ccc(F)cc1)C(F)(F)F.

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

The InChIKey is KNJBEJBZYZMUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7N2O6/c1-3-37-16(32)19(21(24,25)26,12-4-8-14(23)9-5-12)31-18(34)30-15-10-6-13(7-11-15)20(35,17(33)36-2)22(27,28)29/h4-11,35H,3H2,1-2H3,(H2,30,31,34).

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

ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[[4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]propanoate has a molecular weight of 540.39 g/mol, XLogP of 3.89, 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-(4-fluorophenyl)-2-[[4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 3515626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).