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

C19H28F2N2O4 — CID 154966978

IUPAC2,5-difluoro-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(F)ccc1F
InChIInChI=1S/C19H28F2N2O4/c1-12(23-17(25)14-8-13(20)6-7-15(14)21)10-22-16(24)9-18(2,3)11-27-19(4,5)26/h6-8,12,26H,9-11H2,1-5H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyWBDRIQAHYGIUEB-LBPRGKRZSA-N
MW386.44 g/mol
LogP2.36
Rot. Bonds9

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

2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide (PubChem CID 154966978) has the molecular formula C19H28F2N2O4 and a molecular weight of 386.44 g/mol. Its IUPAC name is 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
PubChem CID154966978
Molecular FormulaC19H28F2N2O4
Molecular Weight386.44 g/mol
Exact Mass386.20
IUPAC Name2,5-difluoro-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(F)ccc1F
InChIInChI=1S/C19H28F2N2O4/c1-12(23-17(25)14-8-13(20)6-7-15(14)21)10-22-16(24)9-18(2,3)11-27-19(4,5)26/h6-8,12,26H,9-11H2,1-5H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyWBDRIQAHYGIUEB-LBPRGKRZSA-N
XLogP2.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
CID 154967005
5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
CID 154967004
N-(4-bromobutan-2-yl)-2,5-difluorobenzamide
CID 83180348
N-(4-chlorobutan-2-yl)-2,5-difluorobenzamide
CID 83188294
N-[(2R)-2-(ethylamino)propyl]-2,5-difluorobenzamide
CID 120651737
N-(5-bromopentan-2-yl)-2,5-difluorobenzamide
CID 114316646
2,5-difluoro-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111479742
2,5-difluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 113248488
N-(4-amino-2,2-dimethylbutyl)-2,5-difluorobenzamide
CID 106139692
2-(2,5-difluorophenyl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120831286
2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid
CID 175748507

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
The IUPAC name of 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide (CID 154966978) is 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide.
What is the SMILES notation for 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
The canonical SMILES for 2,5-difluoro-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(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
The InChIKey is WBDRIQAHYGIUEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H28F2N2O4/c1-12(23-17(25)14-8-13(20)6-7-15(14)21)10-22-16(24)9-18(2,3)11-27-19(4,5)26/h6-8,12,26H,9-11H2,1-5H3,(H,22,24)(H,23,25)/t12-/m0/s1.
What are the key properties of 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide has a molecular weight of 386.44 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 154966978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).