4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide

C20H15Cl2F6N3O — CID 56847178

About 4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide

4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 56847178) has the molecular formula C20H15Cl2F6N3O and a molecular weight of 498.25 g/mol. Its IUPAC name is 4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 56847178
• Molecular Formula: C20H15Cl2F6N3O
• Molecular Weight: 498.25 g/mol
• Exact Mass: 497.05
• IUPAC Name: 4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: Cc1cc(C2=NCC(c3cc(Cl)nc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C20H15Cl2F6N3O/c1-10-4-11(2-3-13(10)17(32)30-9-19(23,24)25)14-7-18(8-29-14,20(26,27)28)12-5-15(21)31-16(22)6-12/h2-6H,7-9H2,1H3,(H,30,32)
• InChIKey: OYAXFKVAHMDIGK-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.25
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 56847178) is 4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(C2=NCC(c3cc(Cl)nc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(F)(F)F.

What is the InChIKey of 4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is OYAXFKVAHMDIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F6N3O/c1-10-4-11(2-3-13(10)17(32)30-9-19(23,24)25)14-7-18(8-29-14,20(26,27)28)12-5-15(21)31-16(22)6-12/h2-6H,7-9H2,1H3,(H,30,32).

What are the key properties of 4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?

4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 498.25 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 56847178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).