2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide

C22H16Cl4F3N3O — CID 146269958

About 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide

2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide (PubChem CID 146269958) has the molecular formula C22H16Cl4F3N3O and a molecular weight of 537.20 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide
• PubChem CID: 146269958
• Molecular Formula: C22H16Cl4F3N3O
• Molecular Weight: 537.20 g/mol
• Exact Mass: 535.00
• IUPAC Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide
• SMILES: N#CC1(NC(=O)c2cc(NCC3C(c4cc(Cl)cc(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)CC1
• InChI: InChI=1S/C22H16Cl4F3N3O/c23-13-6-11(5-12(7-13)22(27,28)29)18-16(21(18,25)26)9-31-14-1-2-17(24)15(8-14)19(33)32-20(10-30)3-4-20/h1-2,5-8,16,18,31H,3-4,9H2,(H,32,33)
• InChIKey: DJEUDWILYHRGLK-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.20
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide?

The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide (CID 146269958) is 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide.

What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide?

The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide is N#CC1(NC(=O)c2cc(NCC3C(c4cc(Cl)cc(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)CC1.

What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide?

The InChIKey is DJEUDWILYHRGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl4F3N3O/c23-13-6-11(5-12(7-13)22(27,28)29)18-16(21(18,25)26)9-31-14-1-2-17(24)15(8-14)19(33)32-20(10-30)3-4-20/h1-2,5-8,16,18,31H,3-4,9H2,(H,32,33).

What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide?

2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide has a molecular weight of 537.20 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methylamino]benzamide is sourced from PubChem (CID 146269958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).