N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide

C23H14Cl3F4N3O2 — CID 134417961

About N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide

N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide (PubChem CID 134417961) has the molecular formula C23H14Cl3F4N3O2 and a molecular weight of 546.74 g/mol. Its IUPAC name is N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide
• PubChem CID: 134417961
• Molecular Formula: C23H14Cl3F4N3O2
• Molecular Weight: 546.74 g/mol
• Exact Mass: 545.01
• IUPAC Name: N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide
• SMILES: Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(F)F)ccc2Cl)c1F
• InChI: InChI=1S/C23H14Cl3F4N3O2/c24-10-5-9(6-11(25)7-10)17-18(23(17,29)30)22(35)32-12-1-2-14(26)13(8-12)21(34)33-16-4-3-15(27)20(31)19(16)28/h1-8,17-18H,31H2,(H,32,35)(H,33,34)
• InChIKey: RTIFUJXONVNQFC-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide (CID 134417961) is N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide is Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(F)F)ccc2Cl)c1F.

What is the InChIKey of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide?

The InChIKey is RTIFUJXONVNQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3F4N3O2/c24-10-5-9(6-11(25)7-10)17-18(23(17,29)30)22(35)32-12-1-2-14(26)13(8-12)21(34)33-16-4-3-15(27)20(31)19(16)28/h1-8,17-18H,31H2,(H,32,35)(H,33,34).

What are the key properties of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide?

N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide has a molecular weight of 546.74 g/mol, XLogP of 6.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 134417961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).