N-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C23H14Cl5F2N3O2 — CID 134418016

About N-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

N-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 134418016) has the molecular formula C23H14Cl5F2N3O2 and a molecular weight of 579.65 g/mol. Its IUPAC name is N-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 134418016
• Molecular Formula: C23H14Cl5F2N3O2
• Molecular Weight: 579.65 g/mol
• Exact Mass: 576.95
• IUPAC Name: N-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: Nc1cc(F)c(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c(F)c1
• InChI: InChI=1S/C23H14Cl5F2N3O2/c24-13-4-2-11(8-12(13)21(34)33-20-16(29)6-10(31)7-17(20)30)32-22(35)19-18(23(19,27)28)9-1-3-14(25)15(26)5-9/h1-8,18-19H,31H2,(H,32,35)(H,33,34)/t18-,19?/m0/s1
• InChIKey: MJXFFPRRFNHNGS-OYKVQYDMSA-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-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 134418016) is N-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for N-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for N-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is Nc1cc(F)c(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c(F)c1.

What is the InChIKey of N-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is MJXFFPRRFNHNGS-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H14Cl5F2N3O2/c24-13-4-2-11(8-12(13)21(34)33-20-16(29)6-10(31)7-17(20)30)32-22(35)19-18(23(19,27)28)9-1-3-14(25)15(26)5-9/h1-8,18-19H,31H2,(H,32,35)(H,33,34)/t18-,19?/m0/s1.

What are the key properties of N-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

N-(4-amino-2,6-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-(4-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 134418016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).