5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide

C₂₄H₁₅BrCl₃F₃N₂O₃ — CID 122618572

About 5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide

5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide (PubChem CID 122618572) has the molecular formula C₂₄H₁₅BrCl₃F₃N₂O₃ and a molecular weight of 622.65 g/mol. Its IUPAC name is 5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide.

Molecular Properties

• Compound Name: 5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide
• PubChem CID: 122618572
• Molecular Formula: C₂₄H₁₅BrCl₃F₃N₂O₃
• Molecular Weight: 622.65 g/mol
• Exact Mass: 619.93
• IUPAC Name: 5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide
• SMILES: COc1cc([C@H]2[C@H](C(=O)Nc3ccc(Cl)c(C(=O)Nc4ccc(F)cc4F)c3)C2(Cl)Cl)cc(F)c1Br
• InChI: InChI=1S/C24H15BrCl3F3N2O3/c1-36-18-7-10(6-16(31)21(18)25)19-20(24(19,27)28)23(35)32-12-3-4-14(26)13(9-12)22(34)33-17-5-2-11(29)8-15(17)30/h2-9,19-20H,1H3,(H,32,35)(H,33,34)/t19-,20+/m0/s1
• InChIKey: QSKJPEHKYCPIFV-VQTJNVASSA-N
• XLogP: 7.31
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide?

The IUPAC name of 5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide (CID 122618572) is 5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide.

What is the SMILES notation for 5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide?

The canonical SMILES for 5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide is COc1cc([C@H]2[C@H](C(=O)Nc3ccc(Cl)c(C(=O)Nc4ccc(F)cc4F)c3)C2(Cl)Cl)cc(F)c1Br.

What is the InChIKey of 5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide?

The InChIKey is QSKJPEHKYCPIFV-VQTJNVASSA-N. The full InChI is InChI=1S/C24H15BrCl3F3N2O3/c1-36-18-7-10(6-16(31)21(18)25)19-20(24(19,27)28)23(35)32-12-3-4-14(26)13(9-12)22(34)33-17-5-2-11(29)8-15(17)30/h2-9,19-20H,1H3,(H,32,35)(H,33,34)/t19-,20+/m0/s1.

What are the key properties of 5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide?

5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide has a molecular weight of 622.65 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2,4-difluorophenyl)benzamide is sourced from PubChem (CID 122618572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122618572 — identifiers, structure, computed properties (public domain)

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