N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide

C47H25Br2F13N2O8 — CID 158755360

About N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide

N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide (PubChem CID 158755360) has the molecular formula C47H25Br2F13N2O8 and a molecular weight of 1152.50 g/mol. Its IUPAC name is N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide
• PubChem CID: 158755360
• Molecular Formula: C47H25Br2F13N2O8
• Molecular Weight: 1152.50 g/mol
• Exact Mass: 1149.98
• IUPAC Name: N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide
• SMILES: O=C(Cc1cccc(C(=O)Nc2c(Br)cccc2Br)c1F)c1ccc2c(c1)OC(F)(F)O2.O=C(Cc1cccc(C(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)c1F)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C25H13F10NO4.C22H12Br2F3NO4/c26-20-13(10-17(37)12-4-9-18-19(11-12)40-25(34,35)39-18)2-1-3-16(20)21(38)36-15-7-5-14(6-8-15)22(27,23(28,29)30)24(31,32)33;23-14-5-2-6-15(24)20(14)28-21(30)13-4-1-3-12(19(13)25)9-16(29)11-7-8-17-18(10-11)32-22(26,27)31-17/h1-9,11H,10H2,(H,36,38);1-8,10H,9H2,(H,28,30)
• InChIKey: INZRVVMDHOKWMT-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.50
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide?

The IUPAC name of N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide (CID 158755360) is N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide.

What is the SMILES notation for N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide?

The canonical SMILES for N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide is O=C(Cc1cccc(C(=O)Nc2c(Br)cccc2Br)c1F)c1ccc2c(c1)OC(F)(F)O2.O=C(Cc1cccc(C(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)c1F)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide?

The InChIKey is INZRVVMDHOKWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F10NO4.C22H12Br2F3NO4/c26-20-13(10-17(37)12-4-9-18-19(11-12)40-25(34,35)39-18)2-1-3-16(20)21(38)36-15-7-5-14(6-8-15)22(27,23(28,29)30)24(31,32)33;23-14-5-2-6-15(24)20(14)28-21(30)13-4-1-3-12(19(13)25)9-16(29)11-7-8-17-18(10-11)32-22(26,27)31-17/h1-9,11H,10H2,(H,36,38);1-8,10H,9H2,(H,28,30).

What are the key properties of N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide?

N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide has a molecular weight of 1152.50 g/mol, XLogP of 13.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide is sourced from PubChem (CID 158755360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).