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

C27H21F3N4O — CID 26343730

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

[(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone (PubChem CID 26343730) has the molecular formula C27H21F3N4O and a molecular weight of 474.49 g/mol. Its IUPAC name is [(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
• PubChem CID: 26343730
• Molecular Formula: C27H21F3N4O
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.17
• IUPAC Name: [(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
• SMILES: O=C(c1c(F)ccc(F)c1F)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
• InChI: InChI=1S/C27H21F3N4O/c28-21-8-9-22(29)24(30)23(21)27(35)34-14-4-7-19(16-34)25-20(17-5-2-1-3-6-17)15-32-26(33-25)18-10-12-31-13-11-18/h1-3,5-6,8-13,15,19H,4,7,14,16H2/t19-/m0/s1
• InChIKey: ILSWLYOODTVKQJ-IBGZPJMESA-N
• XLogP: 5.64
• TPSA: 58.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	5.64
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 [(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?

The IUPAC name of [(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone (CID 26343730) is [(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone.

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

The canonical SMILES for [(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone is O=C(c1c(F)ccc(F)c1F)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1.

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

The InChIKey is ILSWLYOODTVKQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H21F3N4O/c28-21-8-9-22(29)24(30)23(21)27(35)34-14-4-7-19(16-34)25-20(17-5-2-1-3-6-17)15-32-26(33-25)18-10-12-31-13-11-18/h1-3,5-6,8-13,15,19H,4,7,14,16H2/t19-/m0/s1.

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

[(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone has a molecular weight of 474.49 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone is sourced from PubChem (CID 26343730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).