(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide

C20H21F3N2O3S — CID 34754046

IUPAC(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCSCC[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3S/c1-29-11-10-17(25-18(26)13-28-16-8-3-2-4-9-16)19(27)24-15-7-5-6-14(12-15)20(21,22)23/h2-9,12,17H,10-11,13H2,1H3,(H,24,27)(H,25,26)/t17-/m1/s1
InChIKeyOHROTIONZZEGSB-QGZVFWFLSA-N
MW426.46 g/mol
LogP3.96
Rot. Bonds9

About (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide

(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 34754046) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID34754046
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCSCC[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3S/c1-29-11-10-17(25-18(26)13-28-16-8-3-2-4-9-16)19(27)24-15-7-5-6-14(12-15)20(21,22)23/h2-9,12,17H,10-11,13H2,1H3,(H,24,27)(H,25,26)/t17-/m1/s1
InChIKeyOHROTIONZZEGSB-QGZVFWFLSA-N
XLogP3.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 94820278
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46635603
N-(5-acetamido-2-fluorophenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55551210
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 32694138
N-(6-amino-3-pyridinyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119516205
4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
CID 55619442
N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 42997971
2-methyl-N-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]propanamide
CID 18870141
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
(2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(1,3-thiazol-2-yl)butanamide
CID 40972842

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide (CID 34754046) is (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide is CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is OHROTIONZZEGSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-29-11-10-17(25-18(26)13-28-16-8-3-2-4-9-16)19(27)24-15-7-5-6-14(12-15)20(21,22)23/h2-9,12,17H,10-11,13H2,1H3,(H,24,27)(H,25,26)/t17-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide?
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 426.46 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 34754046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).