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

C24H16ClF5N2O2 — CID 4175416

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

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 4175416) has the molecular formula C24H16ClF5N2O2 and a molecular weight of 494.85 g/mol. Its IUPAC name is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 4175416
• Molecular Formula: C24H16ClF5N2O2
• Molecular Weight: 494.85 g/mol
• Exact Mass: 494.08
• IUPAC Name: N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1
• InChI: InChI=1S/C24H16ClF5N2O2/c1-3-10(2)11-5-7-16-15(8-11)32-24(34-16)12-4-6-13(25)14(9-12)31-23(33)17-18(26)20(28)22(30)21(29)19(17)27/h4-10H,3H2,1-2H3,(H,31,33)
• InChIKey: RKPPOYZRQLLUST-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.85
LogP ≤ 5	7.61
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-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide (CID 4175416) is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide.

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

The canonical SMILES for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide is CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1.

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

The InChIKey is RKPPOYZRQLLUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF5N2O2/c1-3-10(2)11-5-7-16-15(8-11)32-24(34-16)12-4-6-13(25)14(9-12)31-23(33)17-18(26)20(28)22(30)21(29)19(17)27/h4-10H,3H2,1-2H3,(H,31,33).

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

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 494.85 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 4175416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).