N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

C26H20F7N3O2S — CID 172843156

About N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 172843156) has the molecular formula C26H20F7N3O2S and a molecular weight of 571.52 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
• PubChem CID: 172843156
• Molecular Formula: C26H20F7N3O2S
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.12
• IUPAC Name: N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
• SMILES: CC(C)(C)c1ccccc1Oc1nc(F)ccc1Nc1nc(C(F)(F)F)c(-c2ccc(OC(F)(F)F)cc2)s1
• InChI: InChI=1S/C26H20F7N3O2S/c1-24(2,3)16-6-4-5-7-18(16)37-22-17(12-13-19(27)35-22)34-23-36-21(25(28,29)30)20(39-23)14-8-10-15(11-9-14)38-26(31,32)33/h4-13H,1-3H3,(H,34,36)
• InChIKey: XBLAUIQTDDAKRP-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 56.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 172843156) is N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is CC(C)(C)c1ccccc1Oc1nc(F)ccc1Nc1nc(C(F)(F)F)c(-c2ccc(OC(F)(F)F)cc2)s1.

What is the InChIKey of N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?

The InChIKey is XBLAUIQTDDAKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F7N3O2S/c1-24(2,3)16-6-4-5-7-18(16)37-22-17(12-13-19(27)35-22)34-23-36-21(25(28,29)30)20(39-23)14-8-10-15(11-9-14)38-26(31,32)33/h4-13H,1-3H3,(H,34,36).

What are the key properties of N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?

N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 571.52 g/mol, XLogP of 9.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-tert-butylphenoxy)-6-fluoro-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 172843156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).