5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide

C25H12Cl5F6N3O3 — CID 140860336

About 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide

5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide (PubChem CID 140860336) has the molecular formula C25H12Cl5F6N3O3 and a molecular weight of 693.64 g/mol. Its IUPAC name is 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide
• PubChem CID: 140860336
• Molecular Formula: C25H12Cl5F6N3O3
• Molecular Weight: 693.64 g/mol
• Exact Mass: 690.92
• IUPAC Name: 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide
• SMILES: O=C(Nc1c(F)ccc(NC(=O)C(F)(F)F)c1F)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1F
• InChI: InChI=1S/C25H12Cl5F6N3O3/c26-11-5-8(6-12(27)18(11)28)16-17(24(16,29)30)22(41)37-9-1-2-13(31)10(7-9)21(40)39-20-14(32)3-4-15(19(20)33)38-23(42)25(34,35)36/h1-7,16-17H,(H,37,41)(H,38,42)(H,39,40)/t16-,17+/m0/s1
• InChIKey: VUQQZMHDFOWRIZ-DLBZAZTESA-N
• XLogP: 8.34
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.64
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide?

The IUPAC name of 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide (CID 140860336) is 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide?

The canonical SMILES for 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide is O=C(Nc1c(F)ccc(NC(=O)C(F)(F)F)c1F)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1F.

What is the InChIKey of 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide?

The InChIKey is VUQQZMHDFOWRIZ-DLBZAZTESA-N. The full InChI is InChI=1S/C25H12Cl5F6N3O3/c26-11-5-8(6-12(27)18(11)28)16-17(24(16,29)30)22(41)37-9-1-2-13(31)10(7-9)21(40)39-20-14(32)3-4-15(19(20)33)38-23(42)25(34,35)36/h1-7,16-17H,(H,37,41)(H,38,42)(H,39,40)/t16-,17+/m0/s1.

What are the key properties of 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide?

5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide has a molecular weight of 693.64 g/mol, XLogP of 8.34, 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-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 140860336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).