methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid

C28H25F7N2O6 — CID 175752413

About methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid

methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 175752413) has the molecular formula C28H25F7N2O6 and a molecular weight of 618.50 g/mol. Its IUPAC name is methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 175752413
• Molecular Formula: C28H25F7N2O6
• Molecular Weight: 618.50 g/mol
• Exact Mass: 618.16
• IUPAC Name: methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1ccc(/C=C/C(=O)N2CC(CN(C(=O)C(F)(F)F)C3CC3c3ccc(F)cc3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H24F4N2O4.C2HF3O2/c1-36-24(34)19-5-2-16(3-6-19)4-11-23(33)31-13-17(14-31)15-32(25(35)26(28,29)30)22-12-21(22)18-7-9-20(27)10-8-18;3-2(4,5)1(6)7/h2-11,17,21-22H,12-15H2,1H3;(H,6,7)/b11-4+
• InChIKey: YIELOIYWBYQWFE-SODSUQDMSA-N
• XLogP: 4.66
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.50
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid (CID 175752413) is methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc(/C=C/C(=O)N2CC(CN(C(=O)C(F)(F)F)C3CC3c3ccc(F)cc3)C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is YIELOIYWBYQWFE-SODSUQDMSA-N. The full InChI is InChI=1S/C26H24F4N2O4.C2HF3O2/c1-36-24(34)19-5-2-16(3-6-19)4-11-23(33)31-13-17(14-31)15-32(25(35)26(28,29)30)22-12-21(22)18-7-9-20(27)10-8-18;3-2(4,5)1(6)7/h2-11,17,21-22H,12-15H2,1H3;(H,6,7)/b11-4+;.

What are the key properties of methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid?

methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 618.50 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-3-[3-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175752413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).