methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate

C23H19F7N2O4 — CID 10196170

About methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate (PubChem CID 10196170) has the molecular formula C23H19F7N2O4 and a molecular weight of 520.40 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
• PubChem CID: 10196170
• Molecular Formula: C23H19F7N2O4
• Molecular Weight: 520.40 g/mol
• Exact Mass: 520.12
• IUPAC Name: methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
• SMILES: COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)C(F)(F)F)CC2)c(F)c1
• InChI: InChI=1S/C23H19F7N2O4/c1-11(31-19(34)21(8-9-21)32-20(35)22(26,27)23(28,29)30)13-7-6-12(10-16(13)25)14-4-3-5-15(24)17(14)18(33)36-2/h3-7,10-11H,8-9H2,1-2H3,(H,31,34)(H,32,35)/t11-/m1/s1
• InChIKey: SKFSBVUDHVCHTK-LLVKDONJSA-N
• XLogP: 4.44
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.40
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?

The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate (CID 10196170) is methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate.

What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?

The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)C(F)(F)F)CC2)c(F)c1.

What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?

The InChIKey is SKFSBVUDHVCHTK-LLVKDONJSA-N. The full InChI is InChI=1S/C23H19F7N2O4/c1-11(31-19(34)21(8-9-21)32-20(35)22(26,27)23(28,29)30)13-7-6-12(10-16(13)25)14-4-3-5-15(24)17(14)18(33)36-2/h3-7,10-11H,8-9H2,1-2H3,(H,31,34)(H,32,35)/t11-/m1/s1.

What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?

methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate has a molecular weight of 520.40 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(2,2,3,3,3-pentafluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 10196170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).