N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide

C27H13BrClF9N4O2 — CID 87560781

About N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide

N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide (PubChem CID 87560781) has the molecular formula C27H13BrClF9N4O2 and a molecular weight of 711.77 g/mol. Its IUPAC name is N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide
• PubChem CID: 87560781
• Molecular Formula: C27H13BrClF9N4O2
• Molecular Weight: 711.77 g/mol
• Exact Mass: 709.98
• IUPAC Name: N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide
• SMILES: Cc1cc(C#N)ccc1C(=O)Nc1cc(C(=O)Nc2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Br)ccc1C#N
• InChI: InChI=1S/C27H13BrClF9N4O2/c1-12-6-13(10-39)2-5-17(12)23(44)41-20-7-14(3-4-15(20)11-40)22(43)42-21-18(28)8-16(9-19(21)29)24(30,26(33,34)35)25(31,32)27(36,37)38/h2-9H,1H3,(H,41,44)(H,42,43)
• InChIKey: NXCYXIXOZZSUII-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.77
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide?

The IUPAC name of N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide (CID 87560781) is N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide.

What is the SMILES notation for N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide?

The canonical SMILES for N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide is Cc1cc(C#N)ccc1C(=O)Nc1cc(C(=O)Nc2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Br)ccc1C#N.

What is the InChIKey of N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide?

The InChIKey is NXCYXIXOZZSUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13BrClF9N4O2/c1-12-6-13(10-39)2-5-17(12)23(44)41-20-7-14(3-4-15(20)11-40)22(43)42-21-18(28)8-16(9-19(21)29)24(30,26(33,34)35)25(31,32)27(36,37)38/h2-9H,1H3,(H,41,44)(H,42,43).

What are the key properties of N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide?

N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide has a molecular weight of 711.77 g/mol, XLogP of 8.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide is sourced from PubChem (CID 87560781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).