1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C24H21F4N3O3 — CID 71591339

About 1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 71591339) has the molecular formula C24H21F4N3O3 and a molecular weight of 475.44 g/mol. Its IUPAC name is 1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 71591339
• Molecular Formula: C24H21F4N3O3
• Molecular Weight: 475.44 g/mol
• Exact Mass: 475.15
• IUPAC Name: 1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
• SMILES: O=C(CCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(F)c2ccccc12
• InChI: InChI=1S/C24H21F4N3O3/c25-20-7-6-19(17-3-1-2-4-18(17)20)23(32)9-10-29-11-13-30(14-12-29)21-8-5-16(24(26,27)28)15-22(21)31(33)34/h1-8,15H,9-14H2
• InChIKey: VZDMYNLXIQFBCW-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 66.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 71591339) is 1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(F)c2ccccc12.

What is the InChIKey of 1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?

The InChIKey is VZDMYNLXIQFBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O3/c25-20-7-6-19(17-3-1-2-4-18(17)20)23(32)9-10-29-11-13-30(14-12-29)21-8-5-16(24(26,27)28)15-22(21)31(33)34/h1-8,15H,9-14H2.

What are the key properties of 1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?

1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 475.44 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 71591339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).