6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one

C29H31F4N3O — CID 123353995

About 6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one

6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one (PubChem CID 123353995) has the molecular formula C29H31F4N3O and a molecular weight of 513.58 g/mol. Its IUPAC name is 6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one.

Molecular Properties

• Compound Name: 6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one
• PubChem CID: 123353995
• Molecular Formula: C29H31F4N3O
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.24
• IUPAC Name: 6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one
• SMILES: C=CC(=O)CCCc1cc(C)ccc1CCCc1nc(CCCc2ccnc(F)c2)ncc1C(F)(F)F
• InChI: InChI=1S/C29H31F4N3O/c1-3-24(37)10-5-9-23-17-20(2)13-14-22(23)8-6-11-26-25(29(31,32)33)19-35-28(36-26)12-4-7-21-15-16-34-27(30)18-21/h3,13-19H,1,4-12H2,2H3
• InChIKey: QOEIZHVLDUNZHW-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one?

The IUPAC name of 6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one (CID 123353995) is 6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one.

What is the SMILES notation for 6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one?

The canonical SMILES for 6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one is C=CC(=O)CCCc1cc(C)ccc1CCCc1nc(CCCc2ccnc(F)c2)ncc1C(F)(F)F.

What is the InChIKey of 6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one?

The InChIKey is QOEIZHVLDUNZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O/c1-3-24(37)10-5-9-23-17-20(2)13-14-22(23)8-6-11-26-25(29(31,32)33)19-35-28(36-26)12-4-7-21-15-16-34-27(30)18-21/h3,13-19H,1,4-12H2,2H3.

What are the key properties of 6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one?

6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one has a molecular weight of 513.58 g/mol, XLogP of 6.77, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[2-[3-(2-fluoro-4-pyridinyl)propyl]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]-5-methylphenyl]hex-1-en-3-one is sourced from PubChem (CID 123353995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).