2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid

C27H26F3NO5S — CID 22120862

IUPAC2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid
SMILESO=C(O)CN(C(=O)C(CS)CCc1ccccc1)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H26F3NO5S/c28-27(29,30)36-24-12-7-20(8-13-24)17-35-23-14-10-22(11-15-23)31(16-25(32)33)26(34)21(18-37)9-6-19-4-2-1-3-5-19/h1-5,7-8,10-15,21,37H,6,9,16-18H2,(H,32,33)
InChIKeyNCSKYOVKVJZESL-UHFFFAOYSA-N
MW533.57 g/mol
LogP5.76
Rot. Bonds12

About 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid

2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid (PubChem CID 22120862) has the molecular formula C27H26F3NO5S and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid
PubChem CID22120862
Molecular FormulaC27H26F3NO5S
Molecular Weight533.57 g/mol
Exact Mass533.15
IUPAC Name2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid
SMILESO=C(O)CN(C(=O)C(CS)CCc1ccccc1)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H26F3NO5S/c28-27(29,30)36-24-12-7-20(8-13-24)17-35-23-14-10-22(11-15-23)31(16-25(32)33)26(34)21(18-37)9-6-19-4-2-1-3-5-19/h1-5,7-8,10-15,21,37H,6,9,16-18H2,(H,32,33)
InChIKeyNCSKYOVKVJZESL-UHFFFAOYSA-N
XLogP5.76
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid?
The IUPAC name of 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid (CID 22120862) is 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid.
What is the SMILES notation for 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid?
The canonical SMILES for 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid is O=C(O)CN(C(=O)C(CS)CCc1ccccc1)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid?
The InChIKey is NCSKYOVKVJZESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5S/c28-27(29,30)36-24-12-7-20(8-13-24)17-35-23-14-10-22(11-15-23)31(16-25(32)33)26(34)21(18-37)9-6-19-4-2-1-3-5-19/h1-5,7-8,10-15,21,37H,6,9,16-18H2,(H,32,33).
What are the key properties of 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid?
2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid has a molecular weight of 533.57 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetic acid is sourced from PubChem (CID 22120862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).