2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide

C22H15Cl5FN3O2 — CID 138653853

About 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide

2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide (PubChem CID 138653853) has the molecular formula C22H15Cl5FN3O2 and a molecular weight of 549.64 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide
• PubChem CID: 138653853
• Molecular Formula: C22H15Cl5FN3O2
• Molecular Weight: 549.64 g/mol
• Exact Mass: 546.96
• IUPAC Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide
• SMILES: N#CC1(NC(=O)c2cc(NCC3(C=O)C(c4cc(Cl)c(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)CC1
• InChI: InChI=1S/C22H15Cl5FN3O2/c23-14-2-1-12(7-13(14)19(33)31-20(8-29)3-4-20)30-9-21(10-32)18(22(21,26)27)11-5-15(24)17(28)16(25)6-11/h1-2,5-7,10,18,30H,3-4,9H2,(H,31,33)
• InChIKey: GQRLEIQMBKREOA-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide?

The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide (CID 138653853) is 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide.

What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide?

The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide is N#CC1(NC(=O)c2cc(NCC3(C=O)C(c4cc(Cl)c(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)CC1.

What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide?

The InChIKey is GQRLEIQMBKREOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl5FN3O2/c23-14-2-1-12(7-13(14)19(33)31-20(8-29)3-4-20)30-9-21(10-32)18(22(21,26)27)11-5-15(24)17(28)16(25)6-11/h1-2,5-7,10,18,30H,3-4,9H2,(H,31,33).

What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide?

2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide has a molecular weight of 549.64 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)-1-formylcyclopropyl]methylamino]benzamide is sourced from PubChem (CID 138653853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).