2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-[3,5-difluoro-4-(1-fluoroethenyl)-2-pyridinyl]benzamide

C25H15Cl5F3N3O2 — CID 138652454

About 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-[3,5-difluoro-4-(1-fluoroethenyl)-2-pyridinyl]benzamide

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-[3,5-difluoro-4-(1-fluoroethenyl)-2-pyridinyl]benzamide (PubChem CID 138652454) has the molecular formula C25H15Cl5F3N3O2 and a molecular weight of 623.67 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-[3,5-difluoro-4-(1-fluoroethenyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-[3,5-difluoro-4-(1-fluoroethenyl)-2-pyridinyl]benzamide
• PubChem CID: 138652454
• Molecular Formula: C25H15Cl5F3N3O2
• Molecular Weight: 623.67 g/mol
• Exact Mass: 620.96
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-[3,5-difluoro-4-(1-fluoroethenyl)-2-pyridinyl]benzamide
• SMILES: C=C(F)c1c(F)cnc(NC(=O)c2cc(NCC3(C=O)C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C25H15Cl5F3N3O2/c1-11(31)19-18(32)8-34-22(20(19)33)36-23(38)16-7-15(2-3-17(16)28)35-9-24(10-37)21(25(24,29)30)12-4-13(26)6-14(27)5-12/h2-8,10,21,35H,1,9H2,(H,34,36,38)
• InChIKey: VMOMIHDKFGDCRN-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.67
LogP ≤ 5	8.08
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'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-[3,5-difluoro-4-(1-fluoroethenyl)-2-pyridinyl]benzamide (CID 138652454) is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-[3,5-difluoro-4-(1-fluoroethenyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-[3,5-difluoro-4-(1-fluoroethenyl)-2-pyridinyl]benzamide is C=C(F)c1c(F)cnc(NC(=O)c2cc(NCC3(C=O)C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-[3,5-difluoro-4-(1-fluoroethenyl)-2-pyridinyl]benzamide?

The InChIKey is VMOMIHDKFGDCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl5F3N3O2/c1-11(31)19-18(32)8-34-22(20(19)33)36-23(38)16-7-15(2-3-17(16)28)35-9-24(10-37)21(25(24,29)30)12-4-13(26)6-14(27)5-12/h2-8,10,21,35H,1,9H2,(H,34,36,38).

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

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-[3,5-difluoro-4-(1-fluoroethenyl)-2-pyridinyl]benzamide has a molecular weight of 623.67 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-[3,5-difluoro-4-(1-fluoroethenyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 138652454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).