2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen

C25H18Cl6F5N3O3 — CID 161493788

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen (PubChem CID 161493788) has the molecular formula C25H18Cl6F5N3O3 and a molecular weight of 716.14 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen
• PubChem CID: 161493788
• Molecular Formula: C25H18Cl6F5N3O3
• Molecular Weight: 716.14 g/mol
• Exact Mass: 712.94
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen
• SMILES: O=C(Nc1ccc(F)c(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)ccc1Cl.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H12Cl6F5N3O3.3H2/c26-11-2-1-9(37-22(41)17-16(24(17,30)31)8-5-12(27)18(29)13(28)6-8)7-10(11)21(40)38-15-4-3-14(32)20(19(15)33)39-23(42)25(34,35)36;;;/h1-7,16-17H,(H,37,41)(H,38,40)(H,39,42);3*1H/t16-,17+;;;/m0.../s1
• InChIKey: WFYBUYHGUKUVJN-GFHNOKBBSA-N
• XLogP: 9.60
• 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	716.14
LogP ≤ 5	9.60
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 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen (CID 161493788) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen.

What is the SMILES notation for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen?

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen is O=C(Nc1ccc(F)c(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)ccc1Cl.[H][H].[H][H].[H][H].

What is the InChIKey of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen?

The InChIKey is WFYBUYHGUKUVJN-GFHNOKBBSA-N. The full InChI is InChI=1S/C25H12Cl6F5N3O3.3H2/c26-11-2-1-9(37-22(41)17-16(24(17,30)31)8-5-12(27)18(29)13(28)6-8)7-10(11)21(40)38-15-4-3-14(32)20(19(15)33)39-23(42)25(34,35)36;;;/h1-7,16-17H,(H,37,41)(H,38,40)(H,39,42);3*1H/t16-,17+;;;/m0.../s1.

What are the key properties of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen?

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen has a molecular weight of 716.14 g/mol, XLogP of 9.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide;molecular hydrogen is sourced from PubChem (CID 161493788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).