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

C23H15Cl5FN3O2 — CID 122618024

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

N-(5-amino-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122618024) has the molecular formula C23H15Cl5FN3O2 and a molecular weight of 561.66 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(5-amino-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 122618024
• Molecular Formula: C23H15Cl5FN3O2
• Molecular Weight: 561.66 g/mol
• Exact Mass: 558.96
• IUPAC Name: N-(5-amino-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: Nc1ccc(F)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1
• InChI: InChI=1S/C23H15Cl5FN3O2/c24-14-5-3-12(9-13(14)21(33)32-18-8-11(30)2-6-17(18)29)31-22(34)20-19(23(20,27)28)10-1-4-15(25)16(26)7-10/h1-9,19-20H,30H2,(H,31,34)(H,32,33)/t19-,20+/m0/s1
• InChIKey: HIGWKCDWZIOGOR-VQTJNVASSA-N
• XLogP: 7.15
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(5-amino-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122618024) is N-(5-amino-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

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

The canonical SMILES for N-(5-amino-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is Nc1ccc(F)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1.

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

The InChIKey is HIGWKCDWZIOGOR-VQTJNVASSA-N. The full InChI is InChI=1S/C23H15Cl5FN3O2/c24-14-5-3-12(9-13(14)21(33)32-18-8-11(30)2-6-17(18)29)31-22(34)20-19(23(20,27)28)10-1-4-15(25)16(26)7-10/h1-9,19-20H,30H2,(H,31,34)(H,32,33)/t19-,20+/m0/s1.

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

N-(5-amino-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 561.66 g/mol, XLogP of 7.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-amino-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122618024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).