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

C28H29F3N6O5 — CID 58428705

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

2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428705) has the molecular formula C28H29F3N6O5 and a molecular weight of 586.57 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58428705
• Molecular Formula: C28H29F3N6O5
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.22
• IUPAC Name: 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
• InChI: InChI=1S/C28H29F3N6O5/c29-28(30,31)26-25(42-27(33-26)36-10-4-1-5-11-36)22(38)16-19-8-9-23(32-18-19)34-12-14-35(15-13-34)24(39)17-20-6-2-3-7-21(20)37(40)41/h2-3,6-9,18H,1,4-5,10-17H2
• InChIKey: DOPMNHJUJZRWCC-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	4.30
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-piperidin-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428705) is 2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-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-piperidin-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F.

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

The InChIKey is DOPMNHJUJZRWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O5/c29-28(30,31)26-25(42-27(33-26)36-10-4-1-5-11-36)22(38)16-19-8-9-23(32-18-19)34-12-14-35(15-13-34)24(39)17-20-6-2-3-7-21(20)37(40)41/h2-3,6-9,18H,1,4-5,10-17H2.

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

2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 586.57 g/mol, XLogP of 4.30, 8 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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).