3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid

C26H26F3NO4S — CID 11605838

IUPAC3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)CC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C26H26F3NO4S/c1-16(2)15-21(22-11-12-23(35-22)25(33)30-14-13-24(31)32)34-20-9-5-18(6-10-20)17-3-7-19(8-4-17)26(27,28)29/h3-12,16,21H,13-15H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyWAJWDVHFZIYVKK-UHFFFAOYSA-N
MW505.56 g/mol
LogP6.80
Rot. Bonds10

About 3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 11605838) has the molecular formula C26H26F3NO4S and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID11605838
Molecular FormulaC26H26F3NO4S
Molecular Weight505.56 g/mol
Exact Mass505.15
IUPAC Name3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)CC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C26H26F3NO4S/c1-16(2)15-21(22-11-12-23(35-22)25(33)30-14-13-24(31)32)34-20-9-5-18(6-10-20)17-3-7-19(8-4-17)26(27,28)29/h3-12,16,21H,13-15H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyWAJWDVHFZIYVKK-UHFFFAOYSA-N
XLogP6.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid (CID 11605838) is 3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid is CC(C)CC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is WAJWDVHFZIYVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4S/c1-16(2)15-21(22-11-12-23(35-22)25(33)30-14-13-24(31)32)34-20-9-5-18(6-10-20)17-3-7-19(8-4-17)26(27,28)29/h3-12,16,21H,13-15H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 505.56 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11605838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).