2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide

C22H17Cl3F5N3O3 — CID 138703133

About 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide

2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide (PubChem CID 138703133) has the molecular formula C22H17Cl3F5N3O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide
• PubChem CID: 138703133
• Molecular Formula: C22H17Cl3F5N3O3
• Molecular Weight: 572.75 g/mol
• Exact Mass: 571.03
• IUPAC Name: 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide
• SMILES: CC(CC(F)(F)F)C(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3CC3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C22H17Cl3F5N3O3/c1-9(7-22(28,29)30)18(34)33-17-14(26)4-5-15(16(17)27)32-19(35)11-6-10(2-3-13(11)23)31-20(36)12-8-21(12,24)25/h2-6,9,12H,7-8H2,1H3,(H,31,36)(H,32,35)(H,33,34)
• InChIKey: ZQIQXOUPQASMTO-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
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-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide?

The IUPAC name of 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide (CID 138703133) is 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide?

The canonical SMILES for 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide is CC(CC(F)(F)F)C(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3CC3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide?

The InChIKey is ZQIQXOUPQASMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3F5N3O3/c1-9(7-22(28,29)30)18(34)33-17-14(26)4-5-15(16(17)27)32-19(35)11-6-10(2-3-13(11)23)31-20(36)12-8-21(12,24)25/h2-6,9,12H,7-8H2,1H3,(H,31,36)(H,32,35)(H,33,34).

What are the key properties of 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide?

2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide has a molecular weight of 572.75 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide is sourced from PubChem (CID 138703133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).