2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide

C23H20Cl3F3N2O2S — CID 135184540

About 2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide

2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide (PubChem CID 135184540) has the molecular formula C23H20Cl3F3N2O2S and a molecular weight of 551.85 g/mol. Its IUPAC name is 2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
• PubChem CID: 135184540
• Molecular Formula: C23H20Cl3F3N2O2S
• Molecular Weight: 551.85 g/mol
• Exact Mass: 550.03
• IUPAC Name: 2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
• SMILES: Cc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC1CCS1=O
• InChI: InChI=1S/C23H20Cl3F3N2O2S/c1-12-6-13(2-3-16(12)21(32)30-10-15-4-5-34(15)33)19-9-22(11-31-19,23(27,28)29)14-7-17(24)20(26)18(25)8-14/h2-3,6-8,15H,4-5,9-11H2,1H3,(H,30,32)
• InChIKey: WKXIZNMYHKAQTJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 58.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.85
LogP ≤ 5	5.90
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 2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?

The IUPAC name of 2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide (CID 135184540) is 2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide.

What is the SMILES notation for 2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?

The canonical SMILES for 2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide is Cc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC1CCS1=O.

What is the InChIKey of 2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?

The InChIKey is WKXIZNMYHKAQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3F3N2O2S/c1-12-6-13(2-3-16(12)21(32)30-10-15-4-5-34(15)33)19-9-22(11-31-19,23(27,28)29)14-7-17(24)20(26)18(25)8-14/h2-3,6-8,15H,4-5,9-11H2,1H3,(H,30,32).

What are the key properties of 2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?

2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide has a molecular weight of 551.85 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide is sourced from PubChem (CID 135184540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).