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

C22H20Cl3F3N2O — CID 123495545

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

N-[[2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide (PubChem CID 123495545) has the molecular formula C22H20Cl3F3N2O and a molecular weight of 491.77 g/mol. Its IUPAC name is N-[[2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: N-[[2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
• PubChem CID: 123495545
• Molecular Formula: C22H20Cl3F3N2O
• Molecular Weight: 491.77 g/mol
• Exact Mass: 490.06
• IUPAC Name: N-[[2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
• SMILES: CCC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C
• InChI: InChI=1S/C22H20Cl3F3N2O/c1-3-19(31)29-10-14-5-4-13(6-12(14)2)18-9-21(11-30-18,22(26,27)28)15-7-16(23)20(25)17(24)8-15/h4-8H,3,9-11H2,1-2H3,(H,29,31)
• InChIKey: BBYUEHCNUNYTEI-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.77
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide (CID 123495545) is N-[[2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide.

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

The canonical SMILES for N-[[2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide is CCC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C.

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

The InChIKey is BBYUEHCNUNYTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3F3N2O/c1-3-19(31)29-10-14-5-4-13(6-12(14)2)18-9-21(11-30-18,22(26,27)28)15-7-16(23)20(25)17(24)8-15/h4-8H,3,9-11H2,1-2H3,(H,29,31).

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

N-[[2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide has a molecular weight of 491.77 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 123495545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).