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

C29H31F3N6O5 — CID 58428710

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

1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (PubChem CID 58428710) has the molecular formula C29H31F3N6O5 and a molecular weight of 600.60 g/mol. Its IUPAC name is 1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 58428710
• Molecular Formula: C29H31F3N6O5
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.23
• IUPAC Name: 1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5[N+](=O)[O-])CC4)nc3)o2)C1
• InChI: InChI=1S/C29H31F3N6O5/c1-19-5-4-10-37(18-19)28-34-27(29(30,31)32)26(43-28)23(39)15-20-8-9-24(33-17-20)35-11-13-36(14-12-35)25(40)16-21-6-2-3-7-22(21)38(41)42/h2-3,6-9,17,19H,4-5,10-16,18H2,1H3
• InChIKey: KYPKPLCIEVSJDI-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	4.55
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 1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (CID 58428710) is 1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.

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

The canonical SMILES for 1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5[N+](=O)[O-])CC4)nc3)o2)C1.

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

The InChIKey is KYPKPLCIEVSJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O5/c1-19-5-4-10-37(18-19)28-34-27(29(30,31)32)26(43-28)23(39)15-20-8-9-24(33-17-20)35-11-13-36(14-12-35)25(40)16-21-6-2-3-7-22(21)38(41)42/h2-3,6-9,17,19H,4-5,10-16,18H2,1H3.

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

1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 600.60 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 58428710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).