5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide

C27H17BrCl3F6N3O4 — CID 140860163

About 5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide

5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide (PubChem CID 140860163) has the molecular formula C27H17BrCl3F6N3O4 and a molecular weight of 747.70 g/mol. Its IUPAC name is 5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide
• PubChem CID: 140860163
• Molecular Formula: C27H17BrCl3F6N3O4
• Molecular Weight: 747.70 g/mol
• Exact Mass: 744.94
• IUPAC Name: 5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide
• SMILES: CC(OC(F)(F)F)C(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(Br)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C27H17BrCl3F6N3O4/c1-10(44-27(35,36)37)23(41)40-22-17(33)6-7-18(21(22)34)39-24(42)13-9-12(3-4-15(13)29)38-25(43)20-19(26(20,30)31)11-2-5-16(32)14(28)8-11/h2-10,19-20H,1H3,(H,38,43)(H,39,42)(H,40,41)/t10?,19-,20+/m0/s1
• InChIKey: RTXAAEDXXZFBNK-NCTWFDMVSA-N
• XLogP: 8.16
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.70
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide?

The IUPAC name of 5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide (CID 140860163) is 5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide.

What is the SMILES notation for 5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide?

The canonical SMILES for 5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide is CC(OC(F)(F)F)C(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(Br)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of 5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide?

The InChIKey is RTXAAEDXXZFBNK-NCTWFDMVSA-N. The full InChI is InChI=1S/C27H17BrCl3F6N3O4/c1-10(44-27(35,36)37)23(41)40-22-17(33)6-7-18(21(22)34)39-24(42)13-9-12(3-4-15(13)29)38-25(43)20-19(26(20,30)31)11-2-5-16(32)14(28)8-11/h2-10,19-20H,1H3,(H,38,43)(H,39,42)(H,40,41)/t10?,19-,20+/m0/s1.

What are the key properties of 5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide?

5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide has a molecular weight of 747.70 g/mol, XLogP of 8.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[2-(trifluoromethoxy)propanoylamino]phenyl]benzamide is sourced from PubChem (CID 140860163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).