2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide

C23H11Br2ClF9N3O2 — CID 87289175

About 2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide

2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 87289175) has the molecular formula C23H11Br2ClF9N3O2 and a molecular weight of 727.60 g/mol. Its IUPAC name is 2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 87289175
• Molecular Formula: C23H11Br2ClF9N3O2
• Molecular Weight: 727.60 g/mol
• Exact Mass: 724.88
• IUPAC Name: 2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1Br)c1cccc(NC(=O)c2cccnc2Cl)c1
• InChI: InChI=1S/C23H11Br2ClF9N3O2/c24-14-8-11(20(27,22(30,31)32)21(28,29)23(33,34)35)9-15(25)16(14)38-18(39)10-3-1-4-12(7-10)37-19(40)13-5-2-6-36-17(13)26/h1-9H,(H,37,40)(H,38,39)
• InChIKey: BEWZDHKRAWFHOF-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.60
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (CID 87289175) is 2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide is O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1Br)c1cccc(NC(=O)c2cccnc2Cl)c1.

What is the InChIKey of 2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

The InChIKey is BEWZDHKRAWFHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11Br2ClF9N3O2/c24-14-8-11(20(27,22(30,31)32)21(28,29)23(33,34)35)9-15(25)16(14)38-18(39)10-3-1-4-12(7-10)37-19(40)13-5-2-6-36-17(13)26/h1-9H,(H,37,40)(H,38,39).

What are the key properties of 2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 727.60 g/mol, XLogP of 8.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 87289175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).