2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid

C27H28F3NO4S — CID 67153682

About 2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid

2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid (PubChem CID 67153682) has the molecular formula C27H28F3NO4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid
• PubChem CID: 67153682
• Molecular Formula: C27H28F3NO4S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.17
• IUPAC Name: 2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid
• SMILES: CCCc1cc(C(=O)CCc2sc(-c3ccccc3C(F)(F)F)nc2C(C)C)ccc1OCC(=O)O
• InChI: InChI=1S/C27H28F3NO4S/c1-4-7-18-14-17(10-12-22(18)35-15-24(33)34)21(32)11-13-23-25(16(2)3)31-26(36-23)19-8-5-6-9-20(19)27(28,29)30/h5-6,8-10,12,14,16H,4,7,11,13,15H2,1-3H3,(H,33,34)
• InChIKey: BWMRWADMFDKJQH-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid?

The IUPAC name of 2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid (CID 67153682) is 2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid is CCCc1cc(C(=O)CCc2sc(-c3ccccc3C(F)(F)F)nc2C(C)C)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid?

The InChIKey is BWMRWADMFDKJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4S/c1-4-7-18-14-17(10-12-22(18)35-15-24(33)34)21(32)11-13-23-25(16(2)3)31-26(36-23)19-8-5-6-9-20(19)27(28,29)30/h5-6,8-10,12,14,16H,4,7,11,13,15H2,1-3H3,(H,33,34).

What are the key properties of 2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid?

2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid has a molecular weight of 519.59 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid is sourced from PubChem (CID 67153682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).