3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid

C24H22F3NO4S — CID 24746105

IUPAC3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
SMILESCC(C)(CC(=O)O)C(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C24H22F3NO4S/c1-23(2,13-20(29)30)22(31)28-16-8-10-17(11-9-16)32-14-18-12-19(15-6-4-3-5-7-15)21(33-18)24(25,26)27/h3-12H,13-14H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyTXHLZCDAABJAPH-UHFFFAOYSA-N
MW477.50 g/mol
LogP6.45
Rot. Bonds8

About 3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid

3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid (PubChem CID 24746105) has the molecular formula C24H22F3NO4S and a molecular weight of 477.50 g/mol. Its IUPAC name is 3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
PubChem CID24746105
Molecular FormulaC24H22F3NO4S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Name3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
SMILESCC(C)(CC(=O)O)C(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C24H22F3NO4S/c1-23(2,13-20(29)30)22(31)28-16-8-10-17(11-9-16)32-14-18-12-19(15-6-4-3-5-7-15)21(33-18)24(25,26)27/h3-12H,13-14H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyTXHLZCDAABJAPH-UHFFFAOYSA-N
XLogP6.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid (CID 24746105) is 3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid is CC(C)(CC(=O)O)C(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of 3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The InChIKey is TXHLZCDAABJAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4S/c1-23(2,13-20(29)30)22(31)28-16-8-10-17(11-9-16)32-14-18-12-19(15-6-4-3-5-7-15)21(33-18)24(25,26)27/h3-12H,13-14H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid has a molecular weight of 477.50 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid is sourced from PubChem (CID 24746105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).