4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide

C14H19F3N2O2S — CID 120592826

IUPAC4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
SMILESCOC(CN)CC(=O)Nc1cc(C)ccc1SCC(F)(F)F
InChIInChI=1S/C14H19F3N2O2S/c1-9-3-4-12(22-8-14(15,16)17)11(5-9)19-13(20)6-10(7-18)21-2/h3-5,10H,6-8,18H2,1-2H3,(H,19,20)
InChIKeyXYPYSMWJUJXAEO-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.95
Rot. Bonds7

About 4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide

4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide (PubChem CID 120592826) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide.

Molecular Properties

Compound Name4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
PubChem CID120592826
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
SMILESCOC(CN)CC(=O)Nc1cc(C)ccc1SCC(F)(F)F
InChIInChI=1S/C14H19F3N2O2S/c1-9-3-4-12(22-8-14(15,16)17)11(5-9)19-13(20)6-10(7-18)21-2/h3-5,10H,6-8,18H2,1-2H3,(H,19,20)
InChIKeyXYPYSMWJUJXAEO-UHFFFAOYSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
CID 95774168
2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119795174
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 119795170
4-amino-3-methoxy-N-(3-methylphenyl)butanamide
CID 103154212
4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
CID 122085105
4-amino-3-methoxy-N-(4-methyl-2-phenylmethoxyphenyl)butanamide
CID 120588954
4-amino-3-methoxy-N-(2,4,5-trifluorophenyl)butanamide;hydrochloride
CID 120588070
4-amino-N-(4-chloro-2-methylphenyl)-3-methoxybutanamide
CID 103154240
4-amino-3-methoxy-N-(2,4,5-trimethoxyphenyl)butanamide
CID 120593617
4-amino-N-(4-bromo-2-fluorophenyl)-3-methoxybutanamide;hydrochloride
CID 120586484
4-amino-3-methoxy-N-(2-methyl-4-phenylsulfanylphenyl)butanamide
CID 120590312
4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide
CID 107805124

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide?
The IUPAC name of 4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide (CID 120592826) is 4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide.
What is the SMILES notation for 4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide?
The canonical SMILES for 4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide is COC(CN)CC(=O)Nc1cc(C)ccc1SCC(F)(F)F.
What is the InChIKey of 4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide?
The InChIKey is XYPYSMWJUJXAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-9-3-4-12(22-8-14(15,16)17)11(5-9)19-13(20)6-10(7-18)21-2/h3-5,10H,6-8,18H2,1-2H3,(H,19,20).
What are the key properties of 4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide?
4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide has a molecular weight of 336.38 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide is sourced from PubChem (CID 120592826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).