3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid

C25H26F3N3O4 — CID 71614522

About 3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid

3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid (PubChem CID 71614522) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid
• PubChem CID: 71614522
• Molecular Formula: C25H26F3N3O4
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.19
• IUPAC Name: 3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)C(Oc1ccc(-n2cc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C25H26F3N3O4/c1-24(2,3)22(16-4-6-17(7-5-16)23(34)29-13-12-21(32)33)35-20-10-8-19(9-11-20)31-15-18(14-30-31)25(26,27)28/h4-11,14-15,22H,12-13H2,1-3H3,(H,29,34)(H,32,33)
• InChIKey: NCBRVONCIWSXOQ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid (CID 71614522) is 3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid is CC(C)(C)C(Oc1ccc(-n2cc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid?

The InChIKey is NCBRVONCIWSXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-24(2,3)22(16-4-6-17(7-5-16)23(34)29-13-12-21(32)33)35-20-10-8-19(9-11-20)31-15-18(14-30-31)25(26,27)28/h4-11,14-15,22H,12-13H2,1-3H3,(H,29,34)(H,32,33).

What are the key properties of 3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid?

3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid has a molecular weight of 489.49 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2,2-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71614522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).