5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide

C25H12Cl5F6N3O3 — CID 140860335

About 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide

5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide (PubChem CID 140860335) 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-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide.

Molecular Properties

• Compound Name: 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide
• PubChem CID: 140860335
• 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-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide
• SMILES: O=C(Nc1c(F)ccc(NC(=O)C(F)F)c1F)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)cc(F)c1F
• InChI: InChI=1S/C25H12Cl5F6N3O3/c26-10-3-7(4-11(27)17(10)28)15-16(25(15,29)30)23(41)37-8-5-9(18(33)13(32)6-8)22(40)39-20-12(31)1-2-14(19(20)34)38-24(42)21(35)36/h1-6,15-16,21H,(H,37,41)(H,38,42)(H,39,40)/t15-,16+/m0/s1
• InChIKey: BIPPTRRFJHYTRO-JKSUJKDBSA-N
• XLogP: 8.19
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.64
LogP ≤ 5	8.19
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-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide?

The IUPAC name of 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide (CID 140860335) is 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide.

What is the SMILES notation for 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide?

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

What is the InChIKey of 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide?

The InChIKey is BIPPTRRFJHYTRO-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H12Cl5F6N3O3/c26-10-3-7(4-11(27)17(10)28)15-16(25(15,29)30)23(41)37-8-5-9(18(33)13(32)6-8)22(40)39-20-12(31)1-2-14(19(20)34)38-24(42)21(35)36/h1-6,15-16,21H,(H,37,41)(H,38,42)(H,39,40)/t15-,16+/m0/s1.

What are the key properties of 5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide?

5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide has a molecular weight of 693.64 g/mol, XLogP of 8.19, 7 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-[3-[(2,2-difluoroacetyl)amino]-2,6-difluorophenyl]-2,3-difluorobenzamide is sourced from PubChem (CID 140860335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).