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

C23H14Cl5F2N3O2 — CID 138653293

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

N-(5-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 138653293) has the molecular formula C23H14Cl5F2N3O2 and a molecular weight of 579.65 g/mol. Its IUPAC name is N-(5-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(5-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 138653293
• Molecular Formula: C23H14Cl5F2N3O2
• Molecular Weight: 579.65 g/mol
• Exact Mass: 576.95
• IUPAC Name: N-(5-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: Nc1cc(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c(F)cc1F
• InChI: InChI=1S/C23H14Cl5F2N3O2/c24-12-4-2-10(6-11(12)21(34)33-18-8-17(31)15(29)7-16(18)30)32-22(35)20-19(23(20,27)28)9-1-3-13(25)14(26)5-9/h1-8,19-20H,31H2,(H,32,35)(H,33,34)/t19-,20?/m0/s1
• InChIKey: KCBLAVBYSRJVCD-XJDOXCRVSA-N
• XLogP: 7.29
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	7.29
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-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(5-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 138653293) is N-(5-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

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

The canonical SMILES for N-(5-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is Nc1cc(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c(F)cc1F.

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

The InChIKey is KCBLAVBYSRJVCD-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H14Cl5F2N3O2/c24-12-4-2-10(6-11(12)21(34)33-18-8-17(31)15(29)7-16(18)30)32-22(35)20-19(23(20,27)28)9-1-3-13(25)14(26)5-9/h1-8,19-20H,31H2,(H,32,35)(H,33,34)/t19-,20?/m0/s1.

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

N-(5-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 579.65 g/mol, XLogP of 7.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 138653293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).