N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide

C22H12BrF14N3O4S — CID 118358058

About N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide

N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 118358058) has the molecular formula C22H12BrF14N3O4S and a molecular weight of 760.30 g/mol. Its IUPAC name is N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

• Compound Name: N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide
• PubChem CID: 118358058
• Molecular Formula: C22H12BrF14N3O4S
• Molecular Weight: 760.30 g/mol
• Exact Mass: 758.95
• IUPAC Name: N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide
• SMILES: CN(CC(F)(F)F)C(=O)C(=O)Nc1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2S(=O)C(F)(F)F)c1F
• InChI: InChI=1S/C22H12BrF14N3O4S/c1-40(7-18(25,26)27)17(43)16(42)38-11-4-2-3-9(13(11)24)15(41)39-14-10(23)5-8(6-12(14)45(44)22(35,36)37)19(28,20(29,30)31)21(32,33)34/h2-6H,7H2,1H3,(H,38,42)(H,39,41)
• InChIKey: FHASSSURKUAFBC-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.30
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide?

The IUPAC name of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide (CID 118358058) is N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide.

What is the SMILES notation for N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide?

The canonical SMILES for N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide is CN(CC(F)(F)F)C(=O)C(=O)Nc1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2S(=O)C(F)(F)F)c1F.

What is the InChIKey of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide?

The InChIKey is FHASSSURKUAFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrF14N3O4S/c1-40(7-18(25,26)27)17(43)16(42)38-11-4-2-3-9(13(11)24)15(41)39-14-10(23)5-8(6-12(14)45(44)22(35,36)37)19(28,20(29,30)31)21(32,33)34/h2-6H,7H2,1H3,(H,38,42)(H,39,41).

What are the key properties of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide?

N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 760.30 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 118358058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).