2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide

C22H18Cl4F3IN2O3 — CID 138650648

About 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide

2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide (PubChem CID 138650648) has the molecular formula C22H18Cl4F3IN2O3 and a molecular weight of 684.11 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
• PubChem CID: 138650648
• Molecular Formula: C22H18Cl4F3IN2O3
• Molecular Weight: 684.11 g/mol
• Exact Mass: 681.91
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
• SMILES: O=C(NCCCOCC(F)(F)F)c1cc(NC(=O)C2C(c3cc(Cl)cc(I)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C22H18Cl4F3IN2O3/c23-12-6-11(7-13(30)8-12)17-18(22(17,25)26)20(34)32-14-2-3-16(24)15(9-14)19(33)31-4-1-5-35-10-21(27,28)29/h2-3,6-9,17-18H,1,4-5,10H2,(H,31,33)(H,32,34)
• InChIKey: DQQGKQSGJIVRNN-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.11
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide (CID 138650648) is 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide is O=C(NCCCOCC(F)(F)F)c1cc(NC(=O)C2C(c3cc(Cl)cc(I)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide?

The InChIKey is DQQGKQSGJIVRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl4F3IN2O3/c23-12-6-11(7-13(30)8-12)17-18(22(17,25)26)20(34)32-14-2-3-16(24)15(9-14)19(33)31-4-1-5-35-10-21(27,28)29/h2-3,6-9,17-18H,1,4-5,10H2,(H,31,33)(H,32,34).

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide?

2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide has a molecular weight of 684.11 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-iodophenyl)cyclopropanecarbonyl]amino]-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide is sourced from PubChem (CID 138650648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).