2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole

C₃₃H₃₆F₃N₃O₂S — CID 159311824

About 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 159311824) has the molecular formula C₃₃H₃₆F₃N₃O₂S and a molecular weight of 595.73 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole
• PubChem CID: 159311824
• Molecular Formula: C₃₃H₃₆F₃N₃O₂S
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.25
• IUPAC Name: 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole
• SMILES: CN1CCC(COc2cccc(-c3sc(Cc4cccnc4Oc4ccccc4C(C)(C)C)nc3C(F)(F)F)c2)CC1
• InChI: InChI=1S/C33H36F3N3O2S/c1-32(2,3)26-12-5-6-13-27(26)41-31-24(10-8-16-37-31)20-28-38-30(33(34,35)36)29(42-28)23-9-7-11-25(19-23)40-21-22-14-17-39(4)18-15-22/h5-13,16,19,22H,14-15,17-18,20-21H2,1-4H3
• InChIKey: LCQLWLFYUXYCRJ-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 47.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole?

The IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole (CID 159311824) is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole.

What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole?

The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole is CN1CCC(COc2cccc(-c3sc(Cc4cccnc4Oc4ccccc4C(C)(C)C)nc3C(F)(F)F)c2)CC1.

What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole?

The InChIKey is LCQLWLFYUXYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O2S/c1-32(2,3)26-12-5-6-13-27(26)41-31-24(10-8-16-37-31)20-28-38-30(33(34,35)36)29(42-28)23-9-7-11-25(19-23)40-21-22-14-17-39(4)18-15-22/h5-13,16,19,22H,14-15,17-18,20-21H2,1-4H3.

What are the key properties of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole?

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 595.73 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 159311824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159311824 — identifiers, structure, computed properties (public domain)

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