2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

C49H58F6N8O9S — CID 159174084

About 2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 159174084) has the molecular formula C49H58F6N8O9S and a molecular weight of 1049.10 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
• PubChem CID: 159174084
• Molecular Formula: C49H58F6N8O9S
• Molecular Weight: 1049.10 g/mol
• Exact Mass: 1048.40
• IUPAC Name: 2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
• SMILES: CC(C)(COc1ccc(-c2ccc(-c3nc(OCCC(F)(F)F)n[nH]3)cc2)cn1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCCC(F)(F)F)n(COCCS(C)(C)C)n3)cc2)cn1
• InChI: InChI=1S/C28H37F3N4O5S.C21H21F3N4O4/c1-27(2,25(36)37-3)18-40-23-12-11-22(17-32-23)20-7-9-21(10-8-20)24-33-26(39-14-13-28(29,30)31)35(34-24)19-38-15-16-41(4,5)6;1-20(2,18(29)30)12-32-16-8-7-15(11-25-16)13-3-5-14(6-4-13)17-26-19(28-27-17)31-10-9-21(22,23)24/h7-12,17H,13-16,18-19H2,1-6H3;3-8,11H,9-10,12H2,1-2H3,(H,29,30)(H,26,27,28)
• InChIKey: KMBFVRJVAIBLET-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 207.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.10
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?

The IUPAC name of 2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 159174084) is 2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

What is the SMILES notation for 2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?

The canonical SMILES for 2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is CC(C)(COc1ccc(-c2ccc(-c3nc(OCCC(F)(F)F)n[nH]3)cc2)cn1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCCC(F)(F)F)n(COCCS(C)(C)C)n3)cc2)cn1.

What is the InChIKey of 2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?

The InChIKey is KMBFVRJVAIBLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O5S.C21H21F3N4O4/c1-27(2,25(36)37-3)18-40-23-12-11-22(17-32-23)20-7-9-21(10-8-20)24-33-26(39-14-13-28(29,30)31)35(34-24)19-38-15-16-41(4,5)6;1-20(2,18(29)30)12-32-16-8-7-15(11-25-16)13-3-5-14(6-4-13)17-26-19(28-27-17)31-10-9-21(22,23)24/h7-12,17H,13-16,18-19H2,1-6H3;3-8,11H,9-10,12H2,1-2H3,(H,29,30)(H,26,27,28).

What are the key properties of 2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?

2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 1049.10 g/mol, XLogP of 9.94, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[[5-[4-[3-(3,3,3-trifluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 159174084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).