3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid

C27H25F6NO4S — CID 59355922

About 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 59355922) has the molecular formula C27H25F6NO4S and a molecular weight of 573.56 g/mol. Its IUPAC name is 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 59355922
• Molecular Formula: C27H25F6NO4S
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.14
• IUPAC Name: 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(OC(CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H25F6NO4S/c1-15-13-19(14-16(2)24(15)17-3-5-18(6-4-17)27(31,32)33)38-20(9-11-26(28,29)30)21-7-8-22(39-21)25(37)34-12-10-23(35)36/h3-8,13-14,20H,9-12H2,1-2H3,(H,34,37)(H,35,36)
• InChIKey: MYFNNVOCKSNBEC-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 59355922) is 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(OC(CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is MYFNNVOCKSNBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6NO4S/c1-15-13-19(14-16(2)24(15)17-3-5-18(6-4-17)27(31,32)33)38-20(9-11-26(28,29)30)21-7-8-22(39-21)25(37)34-12-10-23(35)36/h3-8,13-14,20H,9-12H2,1-2H3,(H,34,37)(H,35,36).

What are the key properties of 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 573.56 g/mol, XLogP of 7.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59355922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).