(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride

C14H20ClF3N2OS — CID 119343972

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(CCC(F)(F)F)c1.Cl
InChIInChI=1S/C14H19F3N2OS.ClH/c1-21-8-6-12(18)13(20)19-11-4-2-3-10(9-11)5-7-14(15,16)17;/h2-4,9,12H,5-8,18H2,1H3,(H,19,20);1H/t12-;/m0./s1
InChIKeyXQURODNRWHIYMB-YDALLXLXSA-N
MW356.84 g/mol
LogP3.62
Rot. Bonds7

About (2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride (PubChem CID 119343972) has the molecular formula C14H20ClF3N2OS and a molecular weight of 356.84 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride
PubChem CID119343972
Molecular FormulaC14H20ClF3N2OS
Molecular Weight356.84 g/mol
Exact Mass356.09
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(CCC(F)(F)F)c1.Cl
InChIInChI=1S/C14H19F3N2OS.ClH/c1-21-8-6-12(18)13(20)19-11-4-2-3-10(9-11)5-7-14(15,16)17;/h2-4,9,12H,5-8,18H2,1H3,(H,19,20);1H/t12-;/m0./s1
InChIKeyXQURODNRWHIYMB-YDALLXLXSA-N
XLogP3.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[3-(3,3,3-trifluoropropyl)phenyl]pentanamide
CID 119343981
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
CID 119316029
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
CID 119324021
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-yloxymethyl)phenyl]butanamide
CID 119306285
(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 104906851
(2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119327211
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119329256
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
(2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide
CID 119306583
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795
2-amino-2-(4-methylphenyl)-N-[3-(3,3,3-trifluoropropyl)phenyl]acetamide
CID 120669180

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride (CID 119343972) is (2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cccc(CCC(F)(F)F)c1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride?
The InChIKey is XQURODNRWHIYMB-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19F3N2OS.ClH/c1-21-8-6-12(18)13(20)19-11-4-2-3-10(9-11)5-7-14(15,16)17;/h2-4,9,12H,5-8,18H2,1H3,(H,19,20);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride has a molecular weight of 356.84 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119343972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).