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

C22H17BrCl3F3N2O — CID 87090843

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

N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 87090843) has the molecular formula C22H17BrCl3F3N2O and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide
• PubChem CID: 87090843
• Molecular Formula: C22H17BrCl3F3N2O
• Molecular Weight: 568.65 g/mol
• Exact Mass: 565.95
• IUPAC Name: N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide
• SMILES: O=C(NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br)C1CC1
• InChI: InChI=1S/C22H17BrCl3F3N2O/c23-15-5-12(3-4-13(15)9-30-20(32)11-1-2-11)18-8-21(10-31-18,22(27,28)29)14-6-16(24)19(26)17(25)7-14/h3-7,11H,1-2,8-10H2,(H,30,32)
• InChIKey: ZKPFBMFFDIHRJL-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	7.13
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-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide?

The IUPAC name of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide (CID 87090843) is N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br)C1CC1.

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

The InChIKey is ZKPFBMFFDIHRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrCl3F3N2O/c23-15-5-12(3-4-13(15)9-30-20(32)11-1-2-11)18-8-21(10-31-18,22(27,28)29)14-6-16(24)19(26)17(25)7-14/h3-7,11H,1-2,8-10H2,(H,30,32).

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

N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 568.65 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 87090843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).