methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate

C22H15Cl3F6N2O3 — CID 58270969

About methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate

methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 58270969) has the molecular formula C22H15Cl3F6N2O3 and a molecular weight of 575.72 g/mol. Its IUPAC name is methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate
• PubChem CID: 58270969
• Molecular Formula: C22H15Cl3F6N2O3
• Molecular Weight: 575.72 g/mol
• Exact Mass: 574.01
• IUPAC Name: methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
• InChI: InChI=1S/C22H15Cl3F6N2O3/c1-36-17(34)8-32-19(35)12-3-2-10(4-13(12)21(26,27)28)16-7-20(9-33-16,22(29,30)31)11-5-14(23)18(25)15(24)6-11/h2-6H,7-9H2,1H3,(H,32,35)
• InChIKey: QYHRNPIGEBICRY-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate?

The IUPAC name of methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate (CID 58270969) is methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate?

The canonical SMILES for methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.

What is the InChIKey of methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate?

The InChIKey is QYHRNPIGEBICRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3F6N2O3/c1-36-17(34)8-32-19(35)12-3-2-10(4-13(12)21(26,27)28)16-7-20(9-33-16,22(29,30)31)11-5-14(23)18(25)15(24)6-11/h2-6H,7-9H2,1H3,(H,32,35).

What are the key properties of methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate?

methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 575.72 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 58270969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).