4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride

C17H23ClF5N3O3 — CID 137364930

IUPAC4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
SMILESCC(C)C(NC(=O)C(N)c1ccccc1)C(O)C(F)(F)C(=O)NCC(F)(F)F.Cl
InChIInChI=1S/C17H22F5N3O3.ClH/c1-9(2)12(25-14(27)11(23)10-6-4-3-5-7-10)13(26)17(21,22)15(28)24-8-16(18,19)20;/h3-7,9,11-13,26H,8,23H2,1-2H3,(H,24,28)(H,25,27);1H
InChIKeyILQJZNKROHTSSX-UHFFFAOYSA-N
MW447.83 g/mol
LogP1.92
Rot. Bonds8

About 4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride

4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride (PubChem CID 137364930) has the molecular formula C17H23ClF5N3O3 and a molecular weight of 447.83 g/mol. Its IUPAC name is 4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride.

Molecular Properties

Compound Name4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
PubChem CID137364930
Molecular FormulaC17H23ClF5N3O3
Molecular Weight447.83 g/mol
Exact Mass447.13
IUPAC Name4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
SMILESCC(C)C(NC(=O)C(N)c1ccccc1)C(O)C(F)(F)C(=O)NCC(F)(F)F.Cl
InChIInChI=1S/C17H22F5N3O3.ClH/c1-9(2)12(25-14(27)11(23)10-6-4-3-5-7-10)13(26)17(21,22)15(28)24-8-16(18,19)20;/h3-7,9,11-13,26H,8,23H2,1-2H3,(H,24,28)(H,25,27);1H
InChIKeyILQJZNKROHTSSX-UHFFFAOYSA-N
XLogP1.92
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
CID 122689623
4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide
CID 137364826
[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 137365035
(3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide
CID 137365085
4-[(2-amino-3-phenylpropanoyl)amino]-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide
CID 166734854
2-amino-2-phenyl-N-propan-2-ylacetamide;hydrochloride
CID 22262716
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-2-phenylacetamide
CID 93083385
2-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]-3-methylbutanoic acid
CID 65224075
2-amino-N-(4-hydroxy-2,2-dimethylpentyl)-2-phenylacetamide;hydrochloride
CID 119334689
2-amino-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114150555
(2S)-2-amino-N-(4-hydroxypentan-2-yl)-2-phenylacetamide
CID 104898348
2-amino-N-(2-methylbutyl)-2-phenylacetamide
CID 62693520

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride?
The IUPAC name of 4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride (CID 137364930) is 4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride.
What is the SMILES notation for 4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride?
The canonical SMILES for 4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride is CC(C)C(NC(=O)C(N)c1ccccc1)C(O)C(F)(F)C(=O)NCC(F)(F)F.Cl.
What is the InChIKey of 4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride?
The InChIKey is ILQJZNKROHTSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F5N3O3.ClH/c1-9(2)12(25-14(27)11(23)10-6-4-3-5-7-10)13(26)17(21,22)15(28)24-8-16(18,19)20;/h3-7,9,11-13,26H,8,23H2,1-2H3,(H,24,28)(H,25,27);1H.
What are the key properties of 4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride?
4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride has a molecular weight of 447.83 g/mol, XLogP of 1.92, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride is sourced from PubChem (CID 137364930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).