3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one

C26H33F2N5O3 — CID 88872776

About 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one

3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one (PubChem CID 88872776) has the molecular formula C26H33F2N5O3 and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one
• PubChem CID: 88872776
• Molecular Formula: C26H33F2N5O3
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.26
• IUPAC Name: 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one
• SMILES: CCOc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1N=O
• InChI: InChI=1S/C26H33F2N5O3/c1-2-36-25-18-21(4-5-23(25)30-35)29-20-7-11-33(12-8-20)26(34)9-10-31-13-15-32(16-14-31)24-6-3-19(27)17-22(24)28/h3-6,17-18,20,29H,2,7-16H2,1H3
• InChIKey: ZHMSFIURSPFVDI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one (CID 88872776) is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one is CCOc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1N=O.

What is the InChIKey of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one?

The InChIKey is ZHMSFIURSPFVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O3/c1-2-36-25-18-21(4-5-23(25)30-35)29-20-7-11-33(12-8-20)26(34)9-10-31-13-15-32(16-14-31)24-6-3-19(27)17-22(24)28/h3-6,17-18,20,29H,2,7-16H2,1H3.

What are the key properties of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one?

3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one has a molecular weight of 501.58 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 88872776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).