N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C32H14F6N2O8 — CID 72713554

About N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 72713554) has the molecular formula C32H14F6N2O8 and a molecular weight of 668.46 g/mol. Its IUPAC name is N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 72713554
• Molecular Formula: C32H14F6N2O8
• Molecular Weight: 668.46 g/mol
• Exact Mass: 668.07
• IUPAC Name: N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2C(F)(F)F)c(C(F)(F)F)c1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C32H14F6N2O8/c33-31(34,35)23-11-15(39-25(41)13-1-5-19-21(9-13)29(45)47-27(19)43)3-7-17(23)18-8-4-16(12-24(18)32(36,37)38)40-26(42)14-2-6-20-22(10-14)30(46)48-28(20)44/h1-12H,(H,39,41)(H,40,42)
• InChIKey: LQHCMRBMVOSEAW-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.46
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The IUPAC name of N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 72713554) is N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

What is the SMILES notation for N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The canonical SMILES for N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2C(F)(F)F)c(C(F)(F)F)c1)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The InChIKey is LQHCMRBMVOSEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14F6N2O8/c33-31(34,35)23-11-15(39-25(41)13-1-5-19-21(9-13)29(45)47-27(19)43)3-7-17(23)18-8-4-16(12-24(18)32(36,37)38)40-26(42)14-2-6-20-22(10-14)30(46)48-28(20)44/h1-12H,(H,39,41)(H,40,42).

What are the key properties of N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 668.46 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 72713554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).