2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide

C19H10Cl3F6N3O3 — CID 134418777

About 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide

2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide (PubChem CID 134418777) has the molecular formula C19H10Cl3F6N3O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide
• PubChem CID: 134418777
• Molecular Formula: C19H10Cl3F6N3O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 546.97
• IUPAC Name: 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)C(F)(F)F)c1F)c1cc(NC(=O)C2CC2(Cl)Cl)cc(F)c1Cl
• InChI: InChI=1S/C19H10Cl3F6N3O3/c20-12-7(3-6(4-10(12)24)29-16(33)8-5-18(8,21)22)15(32)30-11-2-1-9(23)14(13(11)25)31-17(34)19(26,27)28/h1-4,8H,5H2,(H,29,33)(H,30,32)(H,31,34)
• InChIKey: IWCNNLAQEXAESR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	5.64
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-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide?

The IUPAC name of 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide (CID 134418777) is 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide.

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

The canonical SMILES for 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide is O=C(Nc1ccc(F)c(NC(=O)C(F)(F)F)c1F)c1cc(NC(=O)C2CC2(Cl)Cl)cc(F)c1Cl.

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

The InChIKey is IWCNNLAQEXAESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl3F6N3O3/c20-12-7(3-6(4-10(12)24)29-16(33)8-5-18(8,21)22)15(32)30-11-2-1-9(23)14(13(11)25)31-17(34)19(26,27)28/h1-4,8H,5H2,(H,29,33)(H,30,32)(H,31,34).

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

2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide has a molecular weight of 548.65 g/mol, XLogP of 5.64, 5 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-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 134418777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).