N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide

C24H17F5N2O2 — CID 5065867

About N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide

N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 5065867) has the molecular formula C24H17F5N2O2 and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 5065867
• Molecular Formula: C24H17F5N2O2
• Molecular Weight: 460.40 g/mol
• Exact Mass: 460.12
• IUPAC Name: N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: CCC(C)c1ccc2oc(-c3cccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1
• InChI: InChI=1S/C24H17F5N2O2/c1-3-11(2)12-7-8-16-15(10-12)31-24(33-16)13-5-4-6-14(9-13)30-23(32)17-18(25)20(27)22(29)21(28)19(17)26/h4-11H,3H2,1-2H3,(H,30,32)
• InChIKey: UWVUQWQQCLAACL-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.40
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide (CID 5065867) is N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide.

What is the SMILES notation for N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide?

The canonical SMILES for N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide is CCC(C)c1ccc2oc(-c3cccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1.

What is the InChIKey of N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide?

The InChIKey is UWVUQWQQCLAACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N2O2/c1-3-11(2)12-7-8-16-15(10-12)31-24(33-16)13-5-4-6-14(9-13)30-23(32)17-18(25)20(27)22(29)21(28)19(17)26/h4-11H,3H2,1-2H3,(H,30,32).

What are the key properties of N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide?

N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 460.40 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 5065867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).