(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide

C20H23F3N2O3 — CID 119298814

IUPAC(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
SMILESCN(CC(O)COc1ccc(C(F)(F)F)cc1)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C20H23F3N2O3/c1-25(19(27)18(24)11-14-5-3-2-4-6-14)12-16(26)13-28-17-9-7-15(8-10-17)20(21,22)23/h2-10,16,18,26H,11-13,24H2,1H3/t16?,18-/m0/s1
InChIKeyXUFSTIMMXOUSPO-DAFXYXGESA-N
MW396.41 g/mol
LogP2.47
Rot. Bonds8

About (2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide

(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide (PubChem CID 119298814) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
PubChem CID119298814
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
SMILESCN(CC(O)COc1ccc(C(F)(F)F)cc1)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C20H23F3N2O3/c1-25(19(27)18(24)11-14-5-3-2-4-6-14)12-16(26)13-28-17-9-7-15(8-10-17)20(21,22)23/h2-10,16,18,26H,11-13,24H2,1H3/t16?,18-/m0/s1
InChIKeyXUFSTIMMXOUSPO-DAFXYXGESA-N
XLogP2.47
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119740691
(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-3-phenylpropanamide
CID 119274352
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide
CID 119740676
3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea
CID 60526456
2-amino-N-methyl-3-phenyl-N-propylpropanamide
CID 43271352
methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate
CID 61163621
(2S)-2-amino-N-(2-hydroxy-3-methoxypropyl)-N-methyl-4-phenylbutanamide
CID 104984250
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224
tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate
CID 24848584
(2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride
CID 119741458
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide (CID 119298814) is (2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide is CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide?
The InChIKey is XUFSTIMMXOUSPO-DAFXYXGESA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-25(19(27)18(24)11-14-5-3-2-4-6-14)12-16(26)13-28-17-9-7-15(8-10-17)20(21,22)23/h2-10,16,18,26H,11-13,24H2,1H3/t16?,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide?
(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide has a molecular weight of 396.41 g/mol, XLogP of 2.47, 8 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-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 119298814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).