2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide

C25H16Cl5F3N2O3S — CID 122618288

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide (PubChem CID 122618288) has the molecular formula C25H16Cl5F3N2O3S and a molecular weight of 658.74 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide
• PubChem CID: 122618288
• Molecular Formula: C25H16Cl5F3N2O3S
• Molecular Weight: 658.74 g/mol
• Exact Mass: 655.93
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide
• SMILES: O=C(Nc1ccc(S(=O)CC(F)(F)F)cc1)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C25H16Cl5F3N2O3S/c26-13-7-12(8-14(27)9-13)20-21(25(20,29)30)23(37)35-16-3-6-19(28)18(10-16)22(36)34-15-1-4-17(5-2-15)39(38)11-24(31,32)33/h1-10,20-21H,11H2,(H,34,36)(H,35,37)/t20-,21+,39?/m0/s1
• InChIKey: XEUMFTJRACZFEX-YWTBPLNQSA-N
• XLogP: 8.10
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
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-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide (CID 122618288) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)CC(F)(F)F)cc1)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is XEUMFTJRACZFEX-YWTBPLNQSA-N. The full InChI is InChI=1S/C25H16Cl5F3N2O3S/c26-13-7-12(8-14(27)9-13)20-21(25(20,29)30)23(37)35-16-3-6-19(28)18(10-16)22(36)34-15-1-4-17(5-2-15)39(38)11-24(31,32)33/h1-10,20-21H,11H2,(H,34,36)(H,35,37)/t20-,21+,39?/m0/s1.

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide has a molecular weight of 658.74 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 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-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide is sourced from PubChem (CID 122618288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).