N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide

C21H17BrCl3F3N2O2S — CID 87090897

About N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide

N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide (PubChem CID 87090897) has the molecular formula C21H17BrCl3F3N2O2S and a molecular weight of 604.70 g/mol. Its IUPAC name is N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide.

Molecular Properties

• Compound Name: N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide
• PubChem CID: 87090897
• Molecular Formula: C21H17BrCl3F3N2O2S
• Molecular Weight: 604.70 g/mol
• Exact Mass: 601.92
• IUPAC Name: N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide
• SMILES: CS(=O)CC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br
• InChI: InChI=1S/C21H17BrCl3F3N2O2S/c1-33(32)9-18(31)29-8-12-3-2-11(4-14(12)22)17-7-20(10-30-17,21(26,27)28)13-5-15(23)19(25)16(24)6-13/h2-6H,7-10H2,1H3,(H,29,31)
• InChIKey: BIEXFGTXPWZMFV-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 58.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide?

The IUPAC name of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide (CID 87090897) is N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide.

What is the SMILES notation for N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide?

The canonical SMILES for N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide is CS(=O)CC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br.

What is the InChIKey of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide?

The InChIKey is BIEXFGTXPWZMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl3F3N2O2S/c1-33(32)9-18(31)29-8-12-3-2-11(4-14(12)22)17-7-20(10-30-17,21(26,27)28)13-5-15(23)19(25)16(24)6-13/h2-6H,7-10H2,1H3,(H,29,31).

What are the key properties of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide?

N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide has a molecular weight of 604.70 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide is sourced from PubChem (CID 87090897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).