N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide

C23H14BrCl4F2N3O2 — CID 138652761

About N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide

N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide (PubChem CID 138652761) has the molecular formula C23H14BrCl4F2N3O2 and a molecular weight of 624.10 g/mol. Its IUPAC name is N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
• PubChem CID: 138652761
• Molecular Formula: C23H14BrCl4F2N3O2
• Molecular Weight: 624.10 g/mol
• Exact Mass: 620.90
• IUPAC Name: N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
• SMILES: Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(Cl)c(Br)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C23H14BrCl4F2N3O2/c24-12-7-9(1-3-14(12)26)17-18(23(17,27)28)22(35)32-10-2-4-13(25)11(8-10)21(34)33-16-6-5-15(29)20(31)19(16)30/h1-8,17-18H,31H2,(H,32,35)(H,33,34)/t17-,18?/m0/s1
• InChIKey: NUNAPVAIDILWHB-ZENAZSQFSA-N
• XLogP: 7.39
• 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	624.10
LogP ≤ 5	7.39
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-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?

The IUPAC name of N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide (CID 138652761) is N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide.

What is the SMILES notation for N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?

The canonical SMILES for N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide is Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(Cl)c(Br)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?

The InChIKey is NUNAPVAIDILWHB-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H14BrCl4F2N3O2/c24-12-7-9(1-3-14(12)26)17-18(23(17,27)28)22(35)32-10-2-4-13(25)11(8-10)21(34)33-16-6-5-15(29)20(31)19(16)30/h1-8,17-18H,31H2,(H,32,35)(H,33,34)/t17-,18?/m0/s1.

What are the key properties of N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?

N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide has a molecular weight of 624.10 g/mol, XLogP of 7.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide is sourced from PubChem (CID 138652761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).