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

C22H17Cl3F6N2O — CID 87091021

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

N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 87091021) has the molecular formula C22H17Cl3F6N2O and a molecular weight of 545.74 g/mol. Its IUPAC name is N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 87091021
• Molecular Formula: C22H17Cl3F6N2O
• Molecular Weight: 545.74 g/mol
• Exact Mass: 544.03
• IUPAC Name: N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: CCC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
• InChI: InChI=1S/C22H17Cl3F6N2O/c1-2-18(34)32-9-12-4-3-11(5-14(12)21(26,27)28)17-8-20(10-33-17,22(29,30)31)13-6-15(23)19(25)16(24)7-13/h3-7H,2,8-10H2,1H3,(H,32,34)
• InChIKey: KAWGVJPEDSBDIQ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.74
LogP ≤ 5	7.38
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-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (CID 87091021) is N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

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

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

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

The InChIKey is KAWGVJPEDSBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3F6N2O/c1-2-18(34)32-9-12-4-3-11(5-14(12)21(26,27)28)17-8-20(10-33-17,22(29,30)31)13-6-15(23)19(25)16(24)7-13/h3-7H,2,8-10H2,1H3,(H,32,34).

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

N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 545.74 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 87091021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).