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

C20H13Cl3F5N3O3 — CID 134418311

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

2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide (PubChem CID 134418311) has the molecular formula C20H13Cl3F5N3O3 and a molecular weight of 544.69 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide
• PubChem CID: 134418311
• Molecular Formula: C20H13Cl3F5N3O3
• Molecular Weight: 544.69 g/mol
• Exact Mass: 542.99
• IUPAC Name: 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide
• SMILES: Cc1cc(NC(=O)C2CC2(Cl)Cl)cc(C(=O)Nc2cc(NC(=O)C(F)(F)F)c(F)cc2F)c1Cl
• InChI: InChI=1S/C20H13Cl3F5N3O3/c1-7-2-8(29-17(33)10-6-19(10,22)23)3-9(15(7)21)16(32)30-13-5-14(12(25)4-11(13)24)31-18(34)20(26,27)28/h2-5,10H,6H2,1H3,(H,29,33)(H,30,32)(H,31,34)
• InChIKey: RFKJKWPNVGLGJD-UHFFFAOYSA-N
• XLogP: 5.81
• 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	544.69
LogP ≤ 5	5.81
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-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide?

The IUPAC name of 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide (CID 134418311) is 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide.

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

The canonical SMILES for 2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide is Cc1cc(NC(=O)C2CC2(Cl)Cl)cc(C(=O)Nc2cc(NC(=O)C(F)(F)F)c(F)cc2F)c1Cl.

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

The InChIKey is RFKJKWPNVGLGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3F5N3O3/c1-7-2-8(29-17(33)10-6-19(10,22)23)3-9(15(7)21)16(32)30-13-5-14(12(25)4-11(13)24)31-18(34)20(26,27)28/h2-5,10H,6H2,1H3,(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-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide?

2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide has a molecular weight of 544.69 g/mol, XLogP of 5.81, 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-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide is sourced from PubChem (CID 134418311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).