2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine

C₃₂H₃₇F₃N₆O — CID 166119761

About 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine

2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine (PubChem CID 166119761) has the molecular formula C₃₂H₃₇F₃N₆O and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine
• PubChem CID: 166119761
• Molecular Formula: C₃₂H₃₇F₃N₆O
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.30
• IUPAC Name: 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine
• SMILES: CCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN(C)C)CC3)n2)c1
• InChI: InChI=1S/C32H37F3N6O/c1-5-23-18-22(2)19-27(20-23)42-31-36-13-10-28(38-31)30-29(24-6-8-25(9-7-24)32(33,34)35)37-21-41(30)26-11-14-40(15-12-26)17-16-39(3)4/h6-10,13,18-21,26H,5,11-12,14-17H2,1-4H3
• InChIKey: HCFLSFWYYKTMAK-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine?

The IUPAC name of 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine (CID 166119761) is 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine is CCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN(C)C)CC3)n2)c1.

What is the InChIKey of 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine?

The InChIKey is HCFLSFWYYKTMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O/c1-5-23-18-22(2)19-27(20-23)42-31-36-13-10-28(38-31)30-29(24-6-8-25(9-7-24)32(33,34)35)37-21-41(30)26-11-14-40(15-12-26)17-16-39(3)4/h6-10,13,18-21,26H,5,11-12,14-17H2,1-4H3.

What are the key properties of 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine?

2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine has a molecular weight of 578.68 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 166119761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166119761 — identifiers, structure, computed properties (public domain)

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