2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine

C₂₈H₂₈F₃N₅O — CID 166119760

About 2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine

2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine (PubChem CID 166119760) has the molecular formula C₂₈H₂₈F₃N₅O and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine
• PubChem CID: 166119760
• Molecular Formula: C₂₈H₂₈F₃N₅O
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.22
• IUPAC Name: 2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine
• SMILES: CCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCNCC3)n2)c1
• InChI: InChI=1S/C28H28F3N5O/c1-3-19-14-18(2)15-23(16-19)37-27-33-13-10-24(35-27)26-25(20-4-6-21(7-5-20)28(29,30)31)34-17-36(26)22-8-11-32-12-9-22/h4-7,10,13-17,22,32H,3,8-9,11-12H2,1-2H3
• InChIKey: ZEXDXDBRHDEGIE-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine?

The IUPAC name of 2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine (CID 166119760) is 2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine.

What is the SMILES notation for 2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine?

The canonical SMILES for 2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine is CCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCNCC3)n2)c1.

What is the InChIKey of 2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine?

The InChIKey is ZEXDXDBRHDEGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O/c1-3-19-14-18(2)15-23(16-19)37-27-33-13-10-24(35-27)26-25(20-4-6-21(7-5-20)28(29,30)31)34-17-36(26)22-8-11-32-12-9-22/h4-7,10,13-17,22,32H,3,8-9,11-12H2,1-2H3.

What are the key properties of 2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine?

2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine has a molecular weight of 507.56 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine is sourced from PubChem (CID 166119760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166119760 — identifiers, structure, computed properties (public domain)

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