ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate

C27H18BrF10N3O5 — CID 175592378

About ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate

ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate (PubChem CID 175592378) has the molecular formula C27H18BrF10N3O5 and a molecular weight of 734.34 g/mol. Its IUPAC name is ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate
• PubChem CID: 175592378
• Molecular Formula: C27H18BrF10N3O5
• Molecular Weight: 734.34 g/mol
• Exact Mass: 733.03
• IUPAC Name: ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate
• SMILES: CCOC(=O)CN(C(=O)c1cccnc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1F
• InChI: InChI=1S/C27H18BrF10N3O5/c1-2-45-19(42)12-41(23(44)13-5-4-8-39-11-13)17-7-3-6-15(20(17)29)22(43)40-21-16(28)9-14(10-18(21)46-24(30)31)25(32,26(33,34)35)27(36,37)38/h3-11,24H,2,12H2,1H3,(H,40,43)
• InChIKey: YQZZMVLGCXBFAJ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.34
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate?

The IUPAC name of ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate (CID 175592378) is ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate.

What is the SMILES notation for ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate?

The canonical SMILES for ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate is CCOC(=O)CN(C(=O)c1cccnc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1F.

What is the InChIKey of ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate?

The InChIKey is YQZZMVLGCXBFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrF10N3O5/c1-2-45-19(42)12-41(23(44)13-5-4-8-39-11-13)17-7-3-6-15(20(17)29)22(43)40-21-16(28)9-14(10-18(21)46-24(30)31)25(32,26(33,34)35)27(36,37)38/h3-11,24H,2,12H2,1H3,(H,40,43).

What are the key properties of ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate?

ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate has a molecular weight of 734.34 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate is sourced from PubChem (CID 175592378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).