[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone

C28H23F3N4O — CID 42212179

About [4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone

[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone (PubChem CID 42212179) has the molecular formula C28H23F3N4O and a molecular weight of 488.51 g/mol. Its IUPAC name is [4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
• PubChem CID: 42212179
• Molecular Formula: C28H23F3N4O
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.18
• IUPAC Name: [4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
• SMILES: Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2c(F)ccc(F)c2F)CC1
• InChI: InChI=1S/C28H23F3N4O/c1-17-5-2-3-7-20(17)21-16-33-27(19-6-4-12-32-15-19)34-26(21)18-10-13-35(14-11-18)28(36)24-22(29)8-9-23(30)25(24)31/h2-9,12,15-16,18H,10-11,13-14H2,1H3
• InChIKey: XDNVEUSGJUOLOG-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 58.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?

The IUPAC name of [4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone (CID 42212179) is [4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone.

What is the SMILES notation for [4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?

The canonical SMILES for [4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone is Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2c(F)ccc(F)c2F)CC1.

What is the InChIKey of [4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?

The InChIKey is XDNVEUSGJUOLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O/c1-17-5-2-3-7-20(17)21-16-33-27(19-6-4-12-32-15-19)34-26(21)18-10-13-35(14-11-18)28(36)24-22(29)8-9-23(30)25(24)31/h2-9,12,15-16,18H,10-11,13-14H2,1H3.

What are the key properties of [4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?

[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone has a molecular weight of 488.51 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone is sourced from PubChem (CID 42212179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).