2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C24H24F3N3O6 — CID 71525885

About 2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide

2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 71525885) has the molecular formula C24H24F3N3O6 and a molecular weight of 507.47 g/mol. Its IUPAC name is 2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 71525885
• Molecular Formula: C24H24F3N3O6
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.16
• IUPAC Name: 2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)CC(F)(F)F)c3O)c(=O)c2=O)C2(C)COC2)o1
• InChI: InChI=1S/C24H24F3N3O6/c1-12-7-8-15(36-12)21(23(2)10-35-11-23)29-17-16(19(32)20(17)33)28-14-6-4-5-13(18(14)31)22(34)30(3)9-24(25,26)27/h4-8,21,28-29,31H,9-11H2,1-3H3/t21-/m0/s1
• InChIKey: MRHPZVNAGXMSIH-NRFANRHFSA-N
• XLogP: 3.46
• TPSA: 121.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 71525885) is 2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide is Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)CC(F)(F)F)c3O)c(=O)c2=O)C2(C)COC2)o1.

What is the InChIKey of 2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is MRHPZVNAGXMSIH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24F3N3O6/c1-12-7-8-15(36-12)21(23(2)10-35-11-23)29-17-16(19(32)20(17)33)28-14-6-4-5-13(18(14)31)22(34)30(3)9-24(25,26)27/h4-8,21,28-29,31H,9-11H2,1-3H3/t21-/m0/s1.

What are the key properties of 2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide?

2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 507.47 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 71525885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).