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

C18H25ClF5N3O4 — CID 122689623

IUPAC(4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
SMILESCOc1ccc([C@H](N)C(=O)N[C@@H](C(C)C)C(O)C(F)(F)C(=O)NCC(F)(F)F)cc1.Cl
InChIInChI=1S/C18H24F5N3O4.ClH/c1-9(2)13(14(27)18(22,23)16(29)25-8-17(19,20)21)26-15(28)12(24)10-4-6-11(30-3)7-5-10;/h4-7,9,12-14,27H,8,24H2,1-3H3,(H,25,29)(H,26,28);1H/t12-,13-,14?;/m0./s1
InChIKeyJBQONHWIEZQJHL-HLMYEFCQSA-N
MW477.86 g/mol
LogP1.93
Rot. Bonds9

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

(4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride (PubChem CID 122689623) has the molecular formula C18H25ClF5N3O4 and a molecular weight of 477.86 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
PubChem CID122689623
Molecular FormulaC18H25ClF5N3O4
Molecular Weight477.86 g/mol
Exact Mass477.15
IUPAC Name(4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
SMILESCOc1ccc([C@H](N)C(=O)N[C@@H](C(C)C)C(O)C(F)(F)C(=O)NCC(F)(F)F)cc1.Cl
InChIInChI=1S/C18H24F5N3O4.ClH/c1-9(2)13(14(27)18(22,23)16(29)25-8-17(19,20)21)26-15(28)12(24)10-4-6-11(30-3)7-5-10;/h4-7,9,12-14,27H,8,24H2,1-3H3,(H,25,29)(H,26,28);1H/t12-,13-,14?;/m0./s1
InChIKeyJBQONHWIEZQJHL-HLMYEFCQSA-N
XLogP1.93
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.86
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride with MolForge

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Related Compounds

4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
CID 137364930
(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
2-amino-2-(4-methoxyphenyl)-N-[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]acetamide
CID 145361290
[(3R,5S)-5-[[(3S,4R)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate;hydrochloride
CID 138684112
(3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
CID 159230721
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
2-[1-(4-methoxyphenyl)ethylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115597064
2-amino-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114150555
2-amino-N-[2-(4-methoxyphenoxy)propyl]-2-phenylacetamide;hydrochloride
CID 119290481
[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
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 81364541
2-amino-2-(4-methoxyphenyl)-N-[2-(methylcarbamoylamino)ethyl]acetamide
CID 166322841

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride?
The IUPAC name of (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) is (4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride.
What is the SMILES notation for (4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride?
The canonical SMILES for (4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride is COc1ccc([C@H](N)C(=O)N[C@@H](C(C)C)C(O)C(F)(F)C(=O)NCC(F)(F)F)cc1.Cl.
What is the InChIKey of (4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride?
The InChIKey is JBQONHWIEZQJHL-HLMYEFCQSA-N. The full InChI is InChI=1S/C18H24F5N3O4.ClH/c1-9(2)13(14(27)18(22,23)16(29)25-8-17(19,20)21)26-15(28)12(24)10-4-6-11(30-3)7-5-10;/h4-7,9,12-14,27H,8,24H2,1-3H3,(H,25,29)(H,26,28);1H/t12-,13-,14?;/m0./s1.
What are the key properties of (4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride?
(4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride has a molecular weight of 477.86 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride is sourced from PubChem (CID 122689623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).