(2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride

C15H22ClF3N2O3 — CID 119717616

IUPAC(2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCOc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1OCC(F)(F)F.Cl
InChIInChI=1S/C15H21F3N2O3.ClH/c1-14(2,3)12(19)13(21)20-9-5-6-10(22-4)11(7-9)23-8-15(16,17)18;/h5-7,12H,8,19H2,1-4H3,(H,20,21);1H/t12-;/m1./s1
InChIKeyOXWJAYHITWPBPF-UTONKHPSSA-N
MW370.80 g/mol
LogP3.37
Rot. Bonds5

About (2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119717616) has the molecular formula C15H22ClF3N2O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119717616
Molecular FormulaC15H22ClF3N2O3
Molecular Weight370.80 g/mol
Exact Mass370.13
IUPAC Name(2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCOc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1OCC(F)(F)F.Cl
InChIInChI=1S/C15H21F3N2O3.ClH/c1-14(2,3)12(19)13(21)20-9-5-6-10(22-4)11(7-9)23-8-15(16,17)18;/h5-7,12H,8,19H2,1-4H3,(H,20,21);1H/t12-;/m1./s1
InChIKeyOXWJAYHITWPBPF-UTONKHPSSA-N
XLogP3.37
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride with MolForge

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Related Compounds

2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 76893076
(2S)-2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 61154260
2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-2-methylpropanamide
CID 119286134
(2S)-2-amino-N-(4-ethoxy-3-methoxyphenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119688392
(2R)-2-amino-N-(4-ethoxy-3-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928800
(2S)-2-amino-N-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119865034
3-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-phenylpropanamide
CID 119949715
1-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119717596
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-methoxybenzoic acid
CID 107208073
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea
CID 112825815
(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119286185

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride (CID 119717616) is (2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride is COc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1OCC(F)(F)F.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is OXWJAYHITWPBPF-UTONKHPSSA-N. The full InChI is InChI=1S/C15H21F3N2O3.ClH/c1-14(2,3)12(19)13(21)20-9-5-6-10(22-4)11(7-9)23-8-15(16,17)18;/h5-7,12H,8,19H2,1-4H3,(H,20,21);1H/t12-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 370.80 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119717616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).