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

C23H20F3NO4S — CID 24745941

IUPAC(3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
SMILESC[C@H](CC(=O)O)C(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C23H20F3NO4S/c1-14(11-20(28)29)22(30)27-16-7-9-17(10-8-16)31-13-18-12-19(15-5-3-2-4-6-15)21(32-18)23(24,25)26/h2-10,12,14H,11,13H2,1H3,(H,27,30)(H,28,29)/t14-/m1/s1
InChIKeyIDXFVQCXFYWERK-CQSZACIVSA-N
MW463.48 g/mol
LogP6.06
Rot. Bonds8

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

(3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid (PubChem CID 24745941) has the molecular formula C23H20F3NO4S and a molecular weight of 463.48 g/mol. Its IUPAC name is (3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
PubChem CID24745941
Molecular FormulaC23H20F3NO4S
Molecular Weight463.48 g/mol
Exact Mass463.11
IUPAC Name(3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
SMILESC[C@H](CC(=O)O)C(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C23H20F3NO4S/c1-14(11-20(28)29)22(30)27-16-7-9-17(10-8-16)31-13-18-12-19(15-5-3-2-4-6-15)21(32-18)23(24,25)26/h2-10,12,14H,11,13H2,1H3,(H,27,30)(H,28,29)/t14-/m1/s1
InChIKeyIDXFVQCXFYWERK-CQSZACIVSA-N
XLogP6.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The IUPAC name of (3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid (CID 24745941) is (3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid.
What is the SMILES notation for (3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The canonical SMILES for (3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid is C[C@H](CC(=O)O)C(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of (3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The InChIKey is IDXFVQCXFYWERK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20F3NO4S/c1-14(11-20(28)29)22(30)27-16-7-9-17(10-8-16)31-13-18-12-19(15-5-3-2-4-6-15)21(32-18)23(24,25)26/h2-10,12,14H,11,13H2,1H3,(H,27,30)(H,28,29)/t14-/m1/s1.
What are the key properties of (3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
(3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid has a molecular weight of 463.48 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid is sourced from PubChem (CID 24745941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).