2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol

C24H28F3N5O3 — CID 166079478

About 2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol

2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol (PubChem CID 166079478) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is 2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol.

Molecular Properties

• Compound Name: 2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol
• PubChem CID: 166079478
• Molecular Formula: C24H28F3N5O3
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.21
• IUPAC Name: 2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol
• SMILES: Cn1cnnc1CC1(c2cccc(NCc3ncc(OCC(C)(C)O)cc3C(F)(F)F)c2)COC1
• InChI: InChI=1S/C24H28F3N5O3/c1-22(2,33)12-35-18-8-19(24(25,26)27)20(29-10-18)11-28-17-6-4-5-16(7-17)23(13-34-14-23)9-21-31-30-15-32(21)3/h4-8,10,15,28,33H,9,11-14H2,1-3H3
• InChIKey: DTLXVYUDSOMTEE-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 94.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol?

The IUPAC name of 2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol (CID 166079478) is 2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol.

What is the SMILES notation for 2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol?

The canonical SMILES for 2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol is Cn1cnnc1CC1(c2cccc(NCc3ncc(OCC(C)(C)O)cc3C(F)(F)F)c2)COC1.

What is the InChIKey of 2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol?

The InChIKey is DTLXVYUDSOMTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3/c1-22(2,33)12-35-18-8-19(24(25,26)27)20(29-10-18)11-28-17-6-4-5-16(7-17)23(13-34-14-23)9-21-31-30-15-32(21)3/h4-8,10,15,28,33H,9,11-14H2,1-3H3.

What are the key properties of 2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol?

2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol has a molecular weight of 491.51 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-ol is sourced from PubChem (CID 166079478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).