3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C19H15BrF3N3O5 — CID 58736403

About 3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 58736403) has the molecular formula C19H15BrF3N3O5 and a molecular weight of 502.24 g/mol. Its IUPAC name is 3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 58736403
• Molecular Formula: C19H15BrF3N3O5
• Molecular Weight: 502.24 g/mol
• Exact Mass: 501.01
• IUPAC Name: 3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cc(Br)co3)C(F)(F)F)c(=O)c2=O)c1O
• InChI: InChI=1S/C19H15BrF3N3O5/c1-26(2)18(30)9-4-3-5-10(14(9)27)24-12-13(16(29)15(12)28)25-17(19(21,22)23)11-6-8(20)7-31-11/h3-7,17,24-25,27H,1-2H3/t17-/m0/s1
• InChIKey: MHKVRMADUKFPBH-KRWDZBQOSA-N
• XLogP: 3.50
• TPSA: 111.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.24
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 58736403) is 3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cc(Br)co3)C(F)(F)F)c(=O)c2=O)c1O.

What is the InChIKey of 3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is MHKVRMADUKFPBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15BrF3N3O5/c1-26(2)18(30)9-4-3-5-10(14(9)27)24-12-13(16(29)15(12)28)25-17(19(21,22)23)11-6-8(20)7-31-11/h3-7,17,24-25,27H,1-2H3/t17-/m0/s1.

What are the key properties of 3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 502.24 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 58736403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).