2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

C19H15F6NO3S — CID 12560297

IUPAC2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
SMILESO=C(NC(SCc1ccccc1)(C(=O)O)C(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H15F6NO3S/c20-18(21,22)15(19(23,24)25)17(16(28)29,30-11-12-7-3-1-4-8-12)26-14(27)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,26,27)(H,28,29)
InChIKeyMWMOOMACNNULOA-UHFFFAOYSA-N
MW451.39 g/mol
LogP4.87
Rot. Bonds7

About 2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid (PubChem CID 12560297) has the molecular formula C19H15F6NO3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
PubChem CID12560297
Molecular FormulaC19H15F6NO3S
Molecular Weight451.39 g/mol
Exact Mass451.07
IUPAC Name2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
SMILESO=C(NC(SCc1ccccc1)(C(=O)O)C(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H15F6NO3S/c20-18(21,22)15(19(23,24)25)17(16(28)29,30-11-12-7-3-1-4-8-12)26-14(27)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,26,27)(H,28,29)
InChIKeyMWMOOMACNNULOA-UHFFFAOYSA-N
XLogP4.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic 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 2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The IUPAC name of 2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid (CID 12560297) is 2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The canonical SMILES for 2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid is O=C(NC(SCc1ccccc1)(C(=O)O)C(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The InChIKey is MWMOOMACNNULOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO3S/c20-18(21,22)15(19(23,24)25)17(16(28)29,30-11-12-7-3-1-4-8-12)26-14(27)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,26,27)(H,28,29).
What are the key properties of 2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid has a molecular weight of 451.39 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 12560297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).