2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide

C25H15Cl5F3N3O3 — CID 122618630

About 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide (PubChem CID 122618630) has the molecular formula C25H15Cl5F3N3O3 and a molecular weight of 639.67 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
• PubChem CID: 122618630
• Molecular Formula: C25H15Cl5F3N3O3
• Molecular Weight: 639.67 g/mol
• Exact Mass: 636.95
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
• SMILES: O=C(Nc1ccc(NC(=O)C(F)(F)F)cc1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C25H15Cl5F3N3O3/c26-12-7-11(8-13(27)9-12)19-20(24(19,29)30)22(38)35-16-5-6-18(28)17(10-16)21(37)34-14-1-3-15(4-2-14)36-23(39)25(31,32)33/h1-10,19-20H,(H,34,37)(H,35,38)(H,36,39)
• InChIKey: VCMAJOKECADGJL-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.67
LogP ≤ 5	7.93
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-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide (CID 122618630) is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide is O=C(Nc1ccc(NC(=O)C(F)(F)F)cc1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide?

The InChIKey is VCMAJOKECADGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl5F3N3O3/c26-12-7-11(8-13(27)9-12)19-20(24(19,29)30)22(38)35-16-5-6-18(28)17(10-16)21(37)34-14-1-3-15(4-2-14)36-23(39)25(31,32)33/h1-10,19-20H,(H,34,37)(H,35,38)(H,36,39).

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide?

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide has a molecular weight of 639.67 g/mol, XLogP of 7.93, 6 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-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide is sourced from PubChem (CID 122618630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).