2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide

C23H11Br2F10N3O2 — CID 87288713

About 2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide

2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 87288713) has the molecular formula C23H11Br2F10N3O2 and a molecular weight of 711.15 g/mol. Its IUPAC name is 2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 87288713
• Molecular Formula: C23H11Br2F10N3O2
• Molecular Weight: 711.15 g/mol
• Exact Mass: 708.91
• IUPAC Name: 2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1cccc(C(=O)N(Br)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1)c1cccnc1Br
• InChI: InChI=1S/C23H11Br2F10N3O2/c24-17-14(5-2-8-36-17)18(39)37-13-4-1-3-11(9-13)19(40)38(25)16-7-6-12(10-15(16)21(27,28)29)20(26,22(30,31)32)23(33,34)35/h1-10H,(H,37,39)
• InChIKey: PWKOIHFFLULHJH-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.15
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (CID 87288713) is 2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(C(=O)N(Br)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1)c1cccnc1Br.

What is the InChIKey of 2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

The InChIKey is PWKOIHFFLULHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11Br2F10N3O2/c24-17-14(5-2-8-36-17)18(39)37-13-4-1-3-11(9-13)19(40)38(25)16-7-6-12(10-15(16)21(27,28)29)20(26,22(30,31)32)23(33,34)35/h1-10H,(H,37,39).

What are the key properties of 2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 711.15 g/mol, XLogP of 8.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 87288713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).