2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide

C25H15Cl3F5N3O3 — CID 134417776

About 2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide

2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide (PubChem CID 134417776) has the molecular formula C25H15Cl3F5N3O3 and a molecular weight of 606.76 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide
• PubChem CID: 134417776
• Molecular Formula: C25H15Cl3F5N3O3
• Molecular Weight: 606.76 g/mol
• Exact Mass: 605.01
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)C(F)F)c1F)c1cc(NC(=O)C2C(c3ccc(F)cc3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C25H15Cl3F5N3O3/c26-14-6-5-12(34-23(38)18-17(25(18,27)28)10-1-3-11(29)4-2-10)9-13(14)22(37)35-16-8-7-15(30)20(19(16)31)36-24(39)21(32)33/h1-9,17-18,21H,(H,34,38)(H,35,37)(H,36,39)
• InChIKey: HGSLFMJCKNOQBI-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	6.74
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-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide (CID 134417776) is 2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide is O=C(Nc1ccc(F)c(NC(=O)C(F)F)c1F)c1cc(NC(=O)C2C(c3ccc(F)cc3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide?

The InChIKey is HGSLFMJCKNOQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl3F5N3O3/c26-14-6-5-12(34-23(38)18-17(25(18,27)28)10-1-3-11(29)4-2-10)9-13(14)22(37)35-16-8-7-15(30)20(19(16)31)36-24(39)21(32)33/h1-9,17-18,21H,(H,34,38)(H,35,37)(H,36,39).

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide?

2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide has a molecular weight of 606.76 g/mol, XLogP of 6.74, 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-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide is sourced from PubChem (CID 134417776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).