5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide

C26H25F4N3O4 — CID 70225485

About 5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide

5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 70225485) has the molecular formula C26H25F4N3O4 and a molecular weight of 519.50 g/mol. Its IUPAC name is 5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide
• PubChem CID: 70225485
• Molecular Formula: C26H25F4N3O4
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.18
• IUPAC Name: 5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide
• SMILES: CNC(=O)C(NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccc(F)c(C(F)(F)F)c3)c2)o1)C(C)C
• InChI: InChI=1S/C26H25F4N3O4/c1-14(2)22(25(36)31-3)33-24(35)21-10-9-20(37-21)16-6-4-5-15(11-16)13-32-23(34)17-7-8-19(27)18(12-17)26(28,29)30/h4-12,14,22H,13H2,1-3H3,(H,31,36)(H,32,34)(H,33,35)
• InChIKey: ATJUJPYOINGDEQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide?

The IUPAC name of 5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide (CID 70225485) is 5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide is CNC(=O)C(NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccc(F)c(C(F)(F)F)c3)c2)o1)C(C)C.

What is the InChIKey of 5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide?

The InChIKey is ATJUJPYOINGDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O4/c1-14(2)22(25(36)31-3)33-24(35)21-10-9-20(37-21)16-6-4-5-15(11-16)13-32-23(34)17-7-8-19(27)18(12-17)26(28,29)30/h4-12,14,22H,13H2,1-3H3,(H,31,36)(H,32,34)(H,33,35).

What are the key properties of 5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide?

5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 519.50 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 70225485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).