N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide

C24H20Cl3F3N2O — CID 87091720

About N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide

N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide (PubChem CID 87091720) has the molecular formula C24H20Cl3F3N2O and a molecular weight of 515.79 g/mol. Its IUPAC name is N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide
• PubChem CID: 87091720
• Molecular Formula: C24H20Cl3F3N2O
• Molecular Weight: 515.79 g/mol
• Exact Mass: 514.06
• IUPAC Name: N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide
• SMILES: O=C(NC1CCc2cc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21)C1CC1
• InChI: InChI=1S/C24H20Cl3F3N2O/c25-17-8-15(9-18(26)21(17)27)23(24(28,29)30)10-20(31-11-23)14-3-5-16-13(7-14)4-6-19(16)32-22(33)12-1-2-12/h3,5,7-9,12,19H,1-2,4,6,10-11H2,(H,32,33)
• InChIKey: OQURKJGOTYMEFQ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.79
LogP ≤ 5	6.85
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-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide (CID 87091720) is N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide is O=C(NC1CCc2cc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21)C1CC1.

What is the InChIKey of N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide?

The InChIKey is OQURKJGOTYMEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3F3N2O/c25-17-8-15(9-18(26)21(17)27)23(24(28,29)30)10-20(31-11-23)14-3-5-16-13(7-14)4-6-19(16)32-22(33)12-1-2-12/h3,5,7-9,12,19H,1-2,4,6,10-11H2,(H,32,33).

What are the key properties of N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide?

N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide has a molecular weight of 515.79 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide is sourced from PubChem (CID 87091720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).