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

C15H22ClF3N2O3 — CID 119304985

IUPAC(2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCC(O)COc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H21F3N2O3.ClH/c1-9(2)13(19)14(22)20-7-11(21)8-23-12-5-3-4-10(6-12)15(16,17)18;/h3-6,9,11,13,21H,7-8,19H2,1-2H3,(H,20,22);1H/t11?,13-;/m0./s1
InChIKeySHAIDKJEJNHZKO-IYWIJXFJSA-N
MW370.80 g/mol
LogP1.97
Rot. Bonds7

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

(2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride (PubChem CID 119304985) has the molecular formula C15H22ClF3N2O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride
PubChem CID119304985
Molecular FormulaC15H22ClF3N2O3
Molecular Weight370.80 g/mol
Exact Mass370.13
IUPAC Name(2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCC(O)COc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H21F3N2O3.ClH/c1-9(2)13(19)14(22)20-7-11(21)8-23-12-5-3-4-10(6-12)15(16,17)18;/h3-6,9,11,13,21H,7-8,19H2,1-2H3,(H,20,22);1H/t11?,13-;/m0./s1
InChIKeySHAIDKJEJNHZKO-IYWIJXFJSA-N
XLogP1.97
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-methylpropanamide;hydrochloride
CID 119304963
(2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-phenylpropanamide;hydrochloride
CID 119304969
(2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride
CID 119319094
2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-methylpentanamide;hydrochloride
CID 119751688
1-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]cyclopropane-1-carboxamide
CID 119751647
N-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 52503690
3-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-phenylpropanamide
CID 119950634
3-(2-aminophenyl)-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]propanamide;hydrochloride
CID 120609837
3-ethoxy-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 47932930
5-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-methylbenzamide
CID 120625917
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
2-amino-3-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]pentanamide
CID 119736730

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride (CID 119304985) is (2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride is CC(C)[C@H](N)C(=O)NCC(O)COc1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride?
The InChIKey is SHAIDKJEJNHZKO-IYWIJXFJSA-N. The full InChI is InChI=1S/C15H21F3N2O3.ClH/c1-9(2)13(19)14(22)20-7-11(21)8-23-12-5-3-4-10(6-12)15(16,17)18;/h3-6,9,11,13,21H,7-8,19H2,1-2H3,(H,20,22);1H/t11?,13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride has a molecular weight of 370.80 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119304985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).