2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C34H33F3N6O5 — CID 58428963

About 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428963) has the molecular formula C34H33F3N6O5 and a molecular weight of 662.67 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58428963
• Molecular Formula: C34H33F3N6O5
• Molecular Weight: 662.67 g/mol
• Exact Mass: 662.25
• IUPAC Name: 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C34H33F3N6O5/c35-34(36,37)32-31(48-33(39-32)42-14-12-25(13-15-42)24-6-2-1-3-7-24)28(44)20-23-10-11-29(38-22-23)40-16-18-41(19-17-40)30(45)21-26-8-4-5-9-27(26)43(46)47/h1-11,22,25H,12-21H2
• InChIKey: DVMPEAPIESQGOG-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The IUPAC name of 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428963) is 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

What is the SMILES notation for 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The canonical SMILES for 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

What is the InChIKey of 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The InChIKey is DVMPEAPIESQGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O5/c35-34(36,37)32-31(48-33(39-32)42-14-12-25(13-15-42)24-6-2-1-3-7-24)28(44)20-23-10-11-29(38-22-23)40-16-18-41(19-17-40)30(45)21-26-8-4-5-9-27(26)43(46)47/h1-11,22,25H,12-21H2.

What are the key properties of 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 662.67 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).