N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide

C26H13BrCl3F8N3O3 — CID 140859873

About N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide

N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (PubChem CID 140859873) has the molecular formula C26H13BrCl3F8N3O3 and a molecular weight of 753.65 g/mol. Its IUPAC name is N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 140859873
• Molecular Formula: C26H13BrCl3F8N3O3
• Molecular Weight: 753.65 g/mol
• Exact Mass: 750.91
• IUPAC Name: N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)C(F)(F)Br)c1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C26H13BrCl3F8N3O3/c27-25(34,35)23(44)41-20-15(32)5-6-16(19(20)33)40-21(42)11-8-10(2-3-13(11)28)39-22(43)18-17(24(18,29)30)9-1-4-14(31)12(7-9)26(36,37)38/h1-8,17-18H,(H,39,43)(H,40,42)(H,41,44)/t17-,18+/m0/s1
• InChIKey: AWJUDALVYNJSDL-ZWKOTPCHSA-N
• XLogP: 8.48
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.65
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
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 N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (CID 140859873) is N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is O=C(Nc1ccc(F)c(NC(=O)C(F)(F)Br)c1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The InChIKey is AWJUDALVYNJSDL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H13BrCl3F8N3O3/c27-25(34,35)23(44)41-20-15(32)5-6-16(19(20)33)40-21(42)11-8-10(2-3-13(11)28)39-22(43)18-17(24(18,29)30)9-1-4-14(31)12(7-9)26(36,37)38/h1-8,17-18H,(H,39,43)(H,40,42)(H,41,44)/t17-,18+/m0/s1.

What are the key properties of N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide has a molecular weight of 753.65 g/mol, XLogP of 8.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 140859873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).