2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide

C19H28F2N2O5 — CID 154967005

IUPAC2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
SMILESC[C@@H](CNC(=O)CC(C)(C)COC(C)(C)O)NC(=O)c1cc(O)c(F)cc1F
InChIInChI=1S/C19H28F2N2O5/c1-11(23-17(26)12-6-15(24)14(21)7-13(12)20)9-22-16(25)8-18(2,3)10-28-19(4,5)27/h6-7,11,24,27H,8-10H2,1-5H3,(H,22,25)(H,23,26)/t11-/m0/s1
InChIKeyAGGORQAUFGDRCE-NSHDSACASA-N
MW402.44 g/mol
LogP2.07
Rot. Bonds9

About 2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide

2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide (PubChem CID 154967005) has the molecular formula C19H28F2N2O5 and a molecular weight of 402.44 g/mol. Its IUPAC name is 2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
PubChem CID154967005
Molecular FormulaC19H28F2N2O5
Molecular Weight402.44 g/mol
Exact Mass402.20
IUPAC Name2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
SMILESC[C@@H](CNC(=O)CC(C)(C)COC(C)(C)O)NC(=O)c1cc(O)c(F)cc1F
InChIInChI=1S/C19H28F2N2O5/c1-11(23-17(26)12-6-15(24)14(21)7-13(12)20)9-22-16(25)8-18(2,3)10-28-19(4,5)27/h6-7,11,24,27H,8-10H2,1-5H3,(H,22,25)(H,23,26)/t11-/m0/s1
InChIKeyAGGORQAUFGDRCE-NSHDSACASA-N
XLogP2.07
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
CID 154967004
2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
CID 154966978
5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
CID 154966981
2,4-difluoro-5-hydroxy-N-propan-2-ylbenzamide
CID 139030542
4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
CID 123335095
4-chloro-2-fluoro-N-(4-methylpentan-2-yl)-5-sulfamoylbenzamide
CID 65387595
3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide
CID 154979680
(4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide
CID 147762771
3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide
CID 140974902
2-chloro-4,5-difluoro-N-(1-methoxypropan-2-yl)benzamide
CID 51072684
N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide
CID 154966994
2-chloro-4-fluoro-N-pentan-2-yl-5-sulfamoylbenzamide
CID 65373984

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
The IUPAC name of 2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide (CID 154967005) is 2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
The canonical SMILES for 2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide is C[C@@H](CNC(=O)CC(C)(C)COC(C)(C)O)NC(=O)c1cc(O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
The InChIKey is AGGORQAUFGDRCE-NSHDSACASA-N. The full InChI is InChI=1S/C19H28F2N2O5/c1-11(23-17(26)12-6-15(24)14(21)7-13(12)20)9-22-16(25)8-18(2,3)10-28-19(4,5)27/h6-7,11,24,27H,8-10H2,1-5H3,(H,22,25)(H,23,26)/t11-/m0/s1.
What are the key properties of 2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide has a molecular weight of 402.44 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 154967005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).