5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide

C25H13Cl4F6N3O3 — CID 140860003

About 5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide

5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide (PubChem CID 140860003) has the molecular formula C25H13Cl4F6N3O3 and a molecular weight of 659.20 g/mol. Its IUPAC name is 5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide
• PubChem CID: 140860003
• Molecular Formula: C25H13Cl4F6N3O3
• Molecular Weight: 659.20 g/mol
• Exact Mass: 656.96
• IUPAC Name: 5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)C(F)(F)F)c1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1F
• InChI: InChI=1S/C25H13Cl4F6N3O3/c26-12-3-1-9(7-13(12)27)17-18(24(17,28)29)22(40)36-10-2-4-14(30)11(8-10)21(39)37-16-6-5-15(31)20(19(16)32)38-23(41)25(33,34)35/h1-8,17-18H,(H,36,40)(H,37,39)(H,38,41)/t17-,18+/m0/s1
• InChIKey: COZMRCGRAWQDMY-ZWKOTPCHSA-N
• XLogP: 7.69
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.20
LogP ≤ 5	7.69
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 5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide?

The IUPAC name of 5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide (CID 140860003) is 5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide?

The canonical SMILES for 5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide is O=C(Nc1ccc(F)c(NC(=O)C(F)(F)F)c1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1F.

What is the InChIKey of 5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide?

The InChIKey is COZMRCGRAWQDMY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H13Cl4F6N3O3/c26-12-3-1-9(7-13(12)27)17-18(24(17,28)29)22(40)36-10-2-4-14(30)11(8-10)21(39)37-16-6-5-15(31)20(19(16)32)38-23(41)25(33,34)35/h1-8,17-18H,(H,36,40)(H,37,39)(H,38,41)/t17-,18+/m0/s1.

What are the key properties of 5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide?

5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide has a molecular weight of 659.20 g/mol, XLogP of 7.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 140860003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).