N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide

C25H20Br2F7N3O3 — CID 134388623

About N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide

N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide (PubChem CID 134388623) has the molecular formula C25H20Br2F7N3O3 and a molecular weight of 703.25 g/mol. Its IUPAC name is N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide
• PubChem CID: 134388623
• Molecular Formula: C25H20Br2F7N3O3
• Molecular Weight: 703.25 g/mol
• Exact Mass: 700.98
• IUPAC Name: N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide
• SMILES: COc1c(C(=O)N(C)C2C(Br)=CC(C(F)(C(F)(F)F)C(F)(F)F)=CC2Br)cccc1N(C)C(=O)c1ccncc1
• InChI: InChI=1S/C25H20Br2F7N3O3/c1-36(21(38)13-7-9-35-10-8-13)18-6-4-5-15(20(18)40-3)22(39)37(2)19-16(26)11-14(12-17(19)27)23(28,24(29,30)31)25(32,33)34/h4-12,16,19H,1-3H3
• InChIKey: JKPKCLACBAGCES-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.25
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
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 N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide?

The IUPAC name of N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide (CID 134388623) is N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide.

What is the SMILES notation for N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide?

The canonical SMILES for N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide is COc1c(C(=O)N(C)C2C(Br)=CC(C(F)(C(F)(F)F)C(F)(F)F)=CC2Br)cccc1N(C)C(=O)c1ccncc1.

What is the InChIKey of N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide?

The InChIKey is JKPKCLACBAGCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br2F7N3O3/c1-36(21(38)13-7-9-35-10-8-13)18-6-4-5-15(20(18)40-3)22(39)37(2)19-16(26)11-14(12-17(19)27)23(28,24(29,30)31)25(32,33)34/h4-12,16,19H,1-3H3.

What are the key properties of N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide?

N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide has a molecular weight of 703.25 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 134388623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).