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

C23H27F2N3O4 — CID 142856790

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

3-[[2-[[(1S)-2,2-difluoro-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142856790) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-[[2-[[(1S)-2,2-difluoro-1-(4-propan-2-ylfuran-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-(4-propan-2-ylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 142856790
• Molecular Formula: C23H27F2N3O4
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.20
• IUPAC Name: 3-[[2-[[(1S)-2,2-difluoro-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CC(C)c1coc([C@H](NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)C2)C(C)(F)F)c1
• InChI: InChI=1S/C23H27F2N3O4/c1-12(2)13-9-18(32-11-13)21(23(3,24)25)27-16-10-17(29)19(16)26-15-8-6-7-14(20(15)30)22(31)28(4)5/h6-9,11-12,21,26-27,30H,10H2,1-5H3/t21-/m0/s1
• InChIKey: WYEMTJZHZXYLOM-NRFANRHFSA-N
• XLogP: 4.39
• TPSA: 94.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	4.39
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-(4-propan-2-ylfuran-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-(4-propan-2-ylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142856790) is 3-[[2-[[(1S)-2,2-difluoro-1-(4-propan-2-ylfuran-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-(4-propan-2-ylfuran-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-(4-propan-2-ylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC(C)c1coc([C@H](NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)C2)C(C)(F)F)c1.

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

The InChIKey is WYEMTJZHZXYLOM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27F2N3O4/c1-12(2)13-9-18(32-11-13)21(23(3,24)25)27-16-10-17(29)19(16)26-15-8-6-7-14(20(15)30)22(31)28(4)5/h6-9,11-12,21,26-27,30H,10H2,1-5H3/t21-/m0/s1.

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

3-[[2-[[(1S)-2,2-difluoro-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 447.48 g/mol, XLogP of 4.39, 8 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-(4-propan-2-ylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142856790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).