2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid

C25H31F3N4O4S — CID 134524849

About 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid

2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid (PubChem CID 134524849) has the molecular formula C25H31F3N4O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid
• PubChem CID: 134524849
• Molecular Formula: C25H31F3N4O4S
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.20
• IUPAC Name: 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid
• SMILES: CC(C)(COc1ccc(-c2cnc(-c3nc(C(F)(F)F)cn3COCCS(C)(C)C)cn2)cc1)C(=O)O
• InChI: InChI=1S/C25H31F3N4O4S/c1-24(2,23(33)34)15-36-18-8-6-17(7-9-18)19-12-30-20(13-29-19)22-31-21(25(26,27)28)14-32(22)16-35-10-11-37(3,4)5/h6-9,12-14H,10-11,15-16H2,1-5H3,(H,33,34)
• InChIKey: DJKDECAPSPGZFC-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid?

The IUPAC name of 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid (CID 134524849) is 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid.

What is the SMILES notation for 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid?

The canonical SMILES for 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid is CC(C)(COc1ccc(-c2cnc(-c3nc(C(F)(F)F)cn3COCCS(C)(C)C)cn2)cc1)C(=O)O.

What is the InChIKey of 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid?

The InChIKey is DJKDECAPSPGZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4S/c1-24(2,23(33)34)15-36-18-8-6-17(7-9-18)19-12-30-20(13-29-19)22-31-21(25(26,27)28)14-32(22)16-35-10-11-37(3,4)5/h6-9,12-14H,10-11,15-16H2,1-5H3,(H,33,34).

What are the key properties of 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid?

2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid has a molecular weight of 540.61 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid is sourced from PubChem (CID 134524849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).