2-chloro-N-[3-[(2-cyanoacetyl)-methylamino]-2,4-difluorophenyl]-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide

C21H15Cl3F2N4O3 — CID 166988637

About 2-chloro-N-[3-[(2-cyanoacetyl)-methylamino]-2,4-difluorophenyl]-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide

2-chloro-N-[3-[(2-cyanoacetyl)-methylamino]-2,4-difluorophenyl]-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide (PubChem CID 166988637) has the molecular formula C21H15Cl3F2N4O3 and a molecular weight of 515.73 g/mol. Its IUPAC name is 2-chloro-N-[3-[(2-cyanoacetyl)-methylamino]-2,4-difluorophenyl]-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[(2-cyanoacetyl)-methylamino]-2,4-difluorophenyl]-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide
• PubChem CID: 166988637
• Molecular Formula: C21H15Cl3F2N4O3
• Molecular Weight: 515.73 g/mol
• Exact Mass: 514.02
• IUPAC Name: 2-chloro-N-[3-[(2-cyanoacetyl)-methylamino]-2,4-difluorophenyl]-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide
• SMILES: CN(C(=O)CC#N)c1c(F)ccc(NC(=O)c2cc(NC(=O)C3CC3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C21H15Cl3F2N4O3/c1-30(16(31)6-7-27)18-14(25)4-5-15(17(18)26)29-19(32)11-8-10(2-3-13(11)22)28-20(33)12-9-21(12,23)24/h2-5,8,12H,6,9H2,1H3,(H,28,33)(H,29,32)
• InChIKey: JKROSDOQOQAQCR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.73
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[3-[(2-cyanoacetyl)-methylamino]-2,4-difluorophenyl]-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide (CID 166988637) is 2-chloro-N-[3-[(2-cyanoacetyl)-methylamino]-2,4-difluorophenyl]-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide.

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

The canonical SMILES for 2-chloro-N-[3-[(2-cyanoacetyl)-methylamino]-2,4-difluorophenyl]-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide is CN(C(=O)CC#N)c1c(F)ccc(NC(=O)c2cc(NC(=O)C3CC3(Cl)Cl)ccc2Cl)c1F.

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

The InChIKey is JKROSDOQOQAQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3F2N4O3/c1-30(16(31)6-7-27)18-14(25)4-5-15(17(18)26)29-19(32)11-8-10(2-3-13(11)22)28-20(33)12-9-21(12,23)24/h2-5,8,12H,6,9H2,1H3,(H,28,33)(H,29,32).

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

2-chloro-N-[3-[(2-cyanoacetyl)-methylamino]-2,4-difluorophenyl]-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide has a molecular weight of 515.73 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[(2-cyanoacetyl)-methylamino]-2,4-difluorophenyl]-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide is sourced from PubChem (CID 166988637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).