3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C21H23F2N3O4 — CID 142856743

About 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142856743) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 142856743
• Molecular Formula: C21H23F2N3O4
• Molecular Weight: 419.43 g/mol
• Exact Mass: 419.17
• IUPAC Name: 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: Cc1ccc([C@H](NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)C2)C(C)(F)F)o1
• InChI: InChI=1S/C21H23F2N3O4/c1-11-8-9-16(30-11)19(21(2,22)23)25-14-10-15(27)17(14)24-13-7-5-6-12(18(13)28)20(29)26(3)4/h5-9,19,24-25,28H,10H2,1-4H3/t19-/m0/s1
• InChIKey: VQLIVUNPXGNGJO-IBGZPJMESA-N
• XLogP: 3.58
• TPSA: 94.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.43
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142856743) is 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1ccc([C@H](NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)C2)C(C)(F)F)o1.

What is the InChIKey of 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is VQLIVUNPXGNGJO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-11-8-9-16(30-11)19(21(2,22)23)25-14-10-15(27)17(14)24-13-7-5-6-12(18(13)28)20(29)26(3)4/h5-9,19,24-25,28H,10H2,1-4H3/t19-/m0/s1.

What are the key properties of 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 419.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142856743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).