methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate

C33H27F8NO4 — CID 58898086

About methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate

methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate (PubChem CID 58898086) has the molecular formula C33H27F8NO4 and a molecular weight of 653.57 g/mol. Its IUPAC name is methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate
• PubChem CID: 58898086
• Molecular Formula: C33H27F8NO4
• Molecular Weight: 653.57 g/mol
• Exact Mass: 653.18
• IUPAC Name: methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate
• SMILES: C=C/C(=C\C(=C\F)OC(C)C(=O)OC)[C@@](Cc1ccccc1)(NC(=O)c1cccc(C(F)(F)F)c1)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H27F8NO4/c1-4-23(17-28(19-34)46-20(2)30(44)45-3)31(18-21-9-6-5-7-10-21,25-14-26(33(39,40)41)16-27(35)15-25)42-29(43)22-11-8-12-24(13-22)32(36,37)38/h4-17,19-20H,1,18H2,2-3H3,(H,42,43)/b23-17+,28-19-/t20?,31-/m1/s1
• InChIKey: QIFSHTSUMNOVHL-BJZPLVCBSA-N
• XLogP: 8.23
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.57
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate?

The IUPAC name of methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate (CID 58898086) is methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate.

What is the SMILES notation for methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate?

The canonical SMILES for methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate is C=C/C(=C\C(=C\F)OC(C)C(=O)OC)[C@@](Cc1ccccc1)(NC(=O)c1cccc(C(F)(F)F)c1)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate?

The InChIKey is QIFSHTSUMNOVHL-BJZPLVCBSA-N. The full InChI is InChI=1S/C33H27F8NO4/c1-4-23(17-28(19-34)46-20(2)30(44)45-3)31(18-21-9-6-5-7-10-21,25-14-26(33(39,40)41)16-27(35)15-25)42-29(43)22-11-8-12-24(13-22)32(36,37)38/h4-17,19-20H,1,18H2,2-3H3,(H,42,43)/b23-17+,28-19-/t20?,31-/m1/s1.

What are the key properties of methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate?

methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate has a molecular weight of 653.57 g/mol, XLogP of 8.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxypropanoate is sourced from PubChem (CID 58898086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).