4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one

C26H31F4N5O2 — CID 88872885

About 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one

4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one (PubChem CID 88872885) has the molecular formula C26H31F4N5O2 and a molecular weight of 521.56 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
• PubChem CID: 88872885
• Molecular Formula: C26H31F4N5O2
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.24
• IUPAC Name: 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
• SMILES: O=Nc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(F)cc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C26H31F4N5O2/c27-19-3-6-22(7-4-19)34-16-14-33(15-17-34)11-1-2-25(36)35-12-9-20(10-13-35)31-21-5-8-24(32-37)23(18-21)26(28,29)30/h3-8,18,20,31H,1-2,9-17H2
• InChIKey: LRHFZAKXJGCXJP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one?

The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one (CID 88872885) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one?

The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one is O=Nc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(F)cc4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one?

The InChIKey is LRHFZAKXJGCXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N5O2/c27-19-3-6-22(7-4-19)34-16-14-33(15-17-34)11-1-2-25(36)35-12-9-20(10-13-35)31-21-5-8-24(32-37)23(18-21)26(28,29)30/h3-8,18,20,31H,1-2,9-17H2.

What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one?

4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one has a molecular weight of 521.56 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 88872885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).