[1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate

C29H25FN4O7 — CID 136629988

About [1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate

[1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate (PubChem CID 136629988) has the molecular formula C29H25FN4O7 and a molecular weight of 560.54 g/mol. Its IUPAC name is [1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate.

Molecular Properties

• Compound Name: [1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate
• PubChem CID: 136629988
• Molecular Formula: C29H25FN4O7
• Molecular Weight: 560.54 g/mol
• Exact Mass: 560.17
• IUPAC Name: [1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate
• SMILES: CC(=O)OC(C(=O)Nc1ccc(-c2noc(=O)[nH]2)cc1)c1cccc(-c2ccc(F)c(C(=O)N3CCOCC3)c2)c1
• InChI: InChI=1S/C29H25FN4O7/c1-17(35)40-25(27(36)31-22-8-5-18(6-9-22)26-32-29(38)41-33-26)21-4-2-3-19(15-21)20-7-10-24(30)23(16-20)28(37)34-11-13-39-14-12-34/h2-10,15-16,25H,11-14H2,1H3,(H,31,36)(H,32,33,38)
• InChIKey: ZPIRGVSHBWJPHK-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 143.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate?

The IUPAC name of [1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate (CID 136629988) is [1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate.

What is the SMILES notation for [1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate?

The canonical SMILES for [1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate is CC(=O)OC(C(=O)Nc1ccc(-c2noc(=O)[nH]2)cc1)c1cccc(-c2ccc(F)c(C(=O)N3CCOCC3)c2)c1.

What is the InChIKey of [1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate?

The InChIKey is ZPIRGVSHBWJPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O7/c1-17(35)40-25(27(36)31-22-8-5-18(6-9-22)26-32-29(38)41-33-26)21-4-2-3-19(15-21)20-7-10-24(30)23(16-20)28(37)34-11-13-39-14-12-34/h2-10,15-16,25H,11-14H2,1H3,(H,31,36)(H,32,33,38).

What are the key properties of [1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate?

[1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate has a molecular weight of 560.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate is sourced from PubChem (CID 136629988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).