(2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride

C17H26ClF3N2O3 — CID 119741458

IUPAC(2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride
SMILESCN(CC(O)COc1ccccc1C(F)(F)F)C(=O)[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C17H25F3N2O3.ClH/c1-16(2,3)14(21)15(24)22(4)9-11(23)10-25-13-8-6-5-7-12(13)17(18,19)20;/h5-8,11,14,23H,9-10,21H2,1-4H3;1H/t11?,14-;/m1./s1
InChIKeyCXSROGMWDSYBSD-RVFDVJBWSA-N
MW398.85 g/mol
LogP2.70
Rot. Bonds6

About (2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride

(2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride (PubChem CID 119741458) has the molecular formula C17H26ClF3N2O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride
PubChem CID119741458
Molecular FormulaC17H26ClF3N2O3
Molecular Weight398.85 g/mol
Exact Mass398.16
IUPAC Name(2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride
SMILESCN(CC(O)COc1ccccc1C(F)(F)F)C(=O)[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C17H25F3N2O3.ClH/c1-16(2,3)14(21)15(24)22(4)9-11(23)10-25-13-8-6-5-7-12(13)17(18,19)20;/h5-8,11,14,23H,9-10,21H2,1-4H3;1H/t11?,14-;/m1./s1
InChIKeyCXSROGMWDSYBSD-RVFDVJBWSA-N
XLogP2.70
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 95787037
3-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
CID 119950359
2-(aminomethyl)-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 119741467
3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea
CID 52502216
(2R,4R)-4-hydroxy-N-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methylpyrrolidine-2-carboxamide
CID 124686874
N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-1,3-thiazolidine-4-carboxamide
CID 119299219
(2R)-1-amino-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 30121905
2-amino-N-(2-hydroxy-3-methoxypropyl)-N,3,3-trimethylbutanamide
CID 76911278
(2R)-N-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 124686705
1-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 60567566
(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
CID 119298814
3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one
CID 71999796

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride (CID 119741458) is (2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride is CN(CC(O)COc1ccccc1C(F)(F)F)C(=O)[C@@H](N)C(C)(C)C.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride?
The InChIKey is CXSROGMWDSYBSD-RVFDVJBWSA-N. The full InChI is InChI=1S/C17H25F3N2O3.ClH/c1-16(2,3)14(21)15(24)22(4)9-11(23)10-25-13-8-6-5-7-12(13)17(18,19)20;/h5-8,11,14,23H,9-10,21H2,1-4H3;1H/t11?,14-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride has a molecular weight of 398.85 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride is sourced from PubChem (CID 119741458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).