1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone

C24H21F3N4O3 — CID 157351678

About 1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone

1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone (PubChem CID 157351678) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
• PubChem CID: 157351678
• Molecular Formula: C24H21F3N4O3
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.16
• IUPAC Name: 1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
• SMILES: O=C(Cc1cnc(-c2cccc(C(F)(F)F)c2)nc1)c1cc(N2CCCCC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H21F3N4O3/c25-24(26,27)18-6-4-5-17(12-18)23-28-14-16(15-29-23)11-22(32)20-13-19(7-8-21(20)31(33)34)30-9-2-1-3-10-30/h4-8,12-15H,1-3,9-11H2
• InChIKey: SNQYYLDIJWXKKS-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 89.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?

The IUPAC name of 1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone (CID 157351678) is 1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?

The canonical SMILES for 1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone is O=C(Cc1cnc(-c2cccc(C(F)(F)F)c2)nc1)c1cc(N2CCCCC2)ccc1[N+](=O)[O-].

What is the InChIKey of 1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?

The InChIKey is SNQYYLDIJWXKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c25-24(26,27)18-6-4-5-17(12-18)23-28-14-16(15-29-23)11-22(32)20-13-19(7-8-21(20)31(33)34)30-9-2-1-3-10-30/h4-8,12-15H,1-3,9-11H2.

What are the key properties of 1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?

1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone has a molecular weight of 470.45 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 157351678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).