N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide

C24H19Cl2F4N3O — CID 162774689

About N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide

N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide (PubChem CID 162774689) has the molecular formula C24H19Cl2F4N3O and a molecular weight of 512.33 g/mol. Its IUPAC name is N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide
• PubChem CID: 162774689
• Molecular Formula: C24H19Cl2F4N3O
• Molecular Weight: 512.33 g/mol
• Exact Mass: 511.08
• IUPAC Name: N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide
• SMILES: Cc1cc(C2=NCC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC1(C#N)CC1
• InChI: InChI=1S/C24H19Cl2F4N3O/c1-13-6-14(2-3-16(13)21(34)33-11-22(10-31)4-5-22)19-9-23(12-32-19,24(28,29)30)15-7-17(25)20(27)18(26)8-15/h2-3,6-8H,4-5,9,11-12H2,1H3,(H,33,34)
• InChIKey: TVCZHNFXFJCADO-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 65.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.33
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide?

The IUPAC name of N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide (CID 162774689) is N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide.

What is the SMILES notation for N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide?

The canonical SMILES for N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide is Cc1cc(C2=NCC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC1(C#N)CC1.

What is the InChIKey of N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide?

The InChIKey is TVCZHNFXFJCADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F4N3O/c1-13-6-14(2-3-16(13)21(34)33-11-22(10-31)4-5-22)19-9-23(12-32-19,24(28,29)30)15-7-17(25)20(27)18(26)8-15/h2-3,6-8H,4-5,9,11-12H2,1H3,(H,33,34).

What are the key properties of N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide?

N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide has a molecular weight of 512.33 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 162774689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).