3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid

C27H28F3NO4S — CID 67484565

About 3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 67484565) has the molecular formula C27H28F3NO4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 67484565
• Molecular Formula: C27H28F3NO4S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.17
• IUPAC Name: 3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(OCC(C)Cc2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H28F3NO4S/c1-16(12-22-8-9-23(36-22)26(34)31-11-10-24(32)33)15-35-21-13-17(2)25(18(3)14-21)19-4-6-20(7-5-19)27(28,29)30/h4-9,13-14,16H,10-12,15H2,1-3H3,(H,31,34)(H,32,33)
• InChIKey: IUYVZBBQXSDXNS-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid (CID 67484565) is 3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(OCC(C)Cc2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is IUYVZBBQXSDXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4S/c1-16(12-22-8-9-23(36-22)26(34)31-11-10-24(32)33)15-35-21-13-17(2)25(18(3)14-21)19-4-6-20(7-5-19)27(28,29)30/h4-9,13-14,16H,10-12,15H2,1-3H3,(H,31,34)(H,32,33).

What are the key properties of 3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 519.59 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67484565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).