5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one

C25H19F4N7O3 — CID 155729909

About 5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one

5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one (PubChem CID 155729909) has the molecular formula C25H19F4N7O3 and a molecular weight of 541.47 g/mol. Its IUPAC name is 5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one
• PubChem CID: 155729909
• Molecular Formula: C25H19F4N7O3
• Molecular Weight: 541.47 g/mol
• Exact Mass: 541.15
• IUPAC Name: 5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one
• SMILES: O=c1oc2cc(-c3ccc(N4CCNCC4)nc3)c(F)cc2n1Cc1ccc(-c2nnc(C(F)(F)F)o2)cn1
• InChI: InChI=1S/C25H19F4N7O3/c26-18-10-19-20(9-17(18)14-2-4-21(32-11-14)35-7-5-30-6-8-35)38-24(37)36(19)13-16-3-1-15(12-31-16)22-33-34-23(39-22)25(27,28)29/h1-4,9-12,30H,5-8,13H2
• InChIKey: HWWQGEAACQEKRU-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 115.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one?

The IUPAC name of 5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one (CID 155729909) is 5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one is O=c1oc2cc(-c3ccc(N4CCNCC4)nc3)c(F)cc2n1Cc1ccc(-c2nnc(C(F)(F)F)o2)cn1.

What is the InChIKey of 5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one?

The InChIKey is HWWQGEAACQEKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O3/c26-18-10-19-20(9-17(18)14-2-4-21(32-11-14)35-7-5-30-6-8-35)38-24(37)36(19)13-16-3-1-15(12-31-16)22-33-34-23(39-22)25(27,28)29/h1-4,9-12,30H,5-8,13H2.

What are the key properties of 5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one?

5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 541.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-6-(6-piperazin-1-yl-3-pyridinyl)-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 155729909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).