N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide

C26H15BrF11NO3 — CID 159880474

About N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide

N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide (PubChem CID 159880474) has the molecular formula C26H15BrF11NO3 and a molecular weight of 678.29 g/mol. Its IUPAC name is N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide
• PubChem CID: 159880474
• Molecular Formula: C26H15BrF11NO3
• Molecular Weight: 678.29 g/mol
• Exact Mass: 677.01
• IUPAC Name: N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide
• SMILES: CN(C(=O)c1ccc(F)cc1)c1cccc(C(=O)Cc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1F
• InChI: InChI=1S/C26H15BrF11NO3/c1-39(22(41)12-5-7-14(28)8-6-12)18-4-2-3-15(21(18)29)19(40)11-16-17(27)9-13(10-20(16)42-23(30)31)24(32,25(33,34)35)26(36,37)38/h2-10,23H,11H2,1H3
• InChIKey: NTLOXQDQLNQZQE-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.29
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide?

The IUPAC name of N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide (CID 159880474) is N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide.

What is the SMILES notation for N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide?

The canonical SMILES for N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)cc1)c1cccc(C(=O)Cc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1F.

What is the InChIKey of N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide?

The InChIKey is NTLOXQDQLNQZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BrF11NO3/c1-39(22(41)12-5-7-14(28)8-6-12)18-4-2-3-15(21(18)29)19(40)11-16-17(27)9-13(10-20(16)42-23(30)31)24(32,25(33,34)35)26(36,37)38/h2-10,23H,11H2,1H3.

What are the key properties of N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide?

N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide has a molecular weight of 678.29 g/mol, XLogP of 8.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 159880474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).