2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide

C21H17F5N2O4 — CID 91032682

About 2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide

2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide (PubChem CID 91032682) has the molecular formula C21H17F5N2O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide.

Molecular Properties

• Compound Name: 2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide
• PubChem CID: 91032682
• Molecular Formula: C21H17F5N2O4
• Molecular Weight: 456.37 g/mol
• Exact Mass: 456.11
• IUPAC Name: 2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide
• SMILES: CCC(C(N)=O)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2cc(F)c(O)c(F)c12
• InChI: InChI=1S/C21H17F5N2O4/c1-3-12(19(27)30)15-9(2)28(14-8-13(22)18(29)17(23)16(14)15)20(31)10-4-6-11(7-5-10)32-21(24,25)26/h4-8,12,29H,3H2,1-2H3,(H2,27,30)
• InChIKey: MYMCJVMOEFZTBM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 94.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.37
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide?

The IUPAC name of 2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide (CID 91032682) is 2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide.

What is the SMILES notation for 2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide?

The canonical SMILES for 2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide is CCC(C(N)=O)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2cc(F)c(O)c(F)c12.

What is the InChIKey of 2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide?

The InChIKey is MYMCJVMOEFZTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O4/c1-3-12(19(27)30)15-9(2)28(14-8-13(22)18(29)17(23)16(14)15)20(31)10-4-6-11(7-5-10)32-21(24,25)26/h4-8,12,29H,3H2,1-2H3,(H2,27,30).

What are the key properties of 2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide?

2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide has a molecular weight of 456.37 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide is sourced from PubChem (CID 91032682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).