2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid

C28H29ClF3NO4S — CID 67417573

About 2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid

2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid (PubChem CID 67417573) has the molecular formula C28H29ClF3NO4S and a molecular weight of 568.06 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid
• PubChem CID: 67417573
• Molecular Formula: C28H29ClF3NO4S
• Molecular Weight: 568.06 g/mol
• Exact Mass: 567.15
• IUPAC Name: 2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid
• SMILES: CCCC(C)(Oc1ccc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)cc1Cl)C(=O)O
• InChI: InChI=1S/C28H29ClF3NO4S/c1-5-14-27(4,26(35)36)37-22-12-8-18(15-20(22)29)21(34)11-13-23-24(16(2)3)33-25(38-23)17-6-9-19(10-7-17)28(30,31)32/h6-10,12,15-16H,5,11,13-14H2,1-4H3,(H,35,36)
• InChIKey: MYYXBWJQBRVPFE-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.06
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid (CID 67417573) is 2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid.

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

The canonical SMILES for 2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid is CCCC(C)(Oc1ccc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)cc1Cl)C(=O)O.

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

The InChIKey is MYYXBWJQBRVPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3NO4S/c1-5-14-27(4,26(35)36)37-22-12-8-18(15-20(22)29)21(34)11-13-23-24(16(2)3)33-25(38-23)17-6-9-19(10-7-17)28(30,31)32/h6-10,12,15-16H,5,11,13-14H2,1-4H3,(H,35,36).

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

2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid has a molecular weight of 568.06 g/mol, XLogP of 8.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid is sourced from PubChem (CID 67417573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).