2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide

C15H20F2N2O3 — CID 97012243

IUPAC2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCCCO
InChIInChI=1S/C15H20F2N2O3/c1-9(2)13(15(22)18-7-4-8-20)19-14(21)12-10(16)5-3-6-11(12)17/h3,5-6,9,13,20H,4,7-8H2,1-2H3,(H,18,22)(H,19,21)/t13-/m1/s1
InChIKeyYWHOTRKUEQTWGE-CYBMUJFWSA-N
MW314.33 g/mol
LogP1.22
Rot. Bonds7

About 2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide

2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 97012243) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID97012243
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCCCO
InChIInChI=1S/C15H20F2N2O3/c1-9(2)13(15(22)18-7-4-8-20)19-14(21)12-10(16)5-3-6-11(12)17/h3,5-6,9,13,20H,4,7-8H2,1-2H3,(H,18,22)(H,19,21)/t13-/m1/s1
InChIKeyYWHOTRKUEQTWGE-CYBMUJFWSA-N
XLogP1.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 119234490
N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide;hydrochloride
CID 119508620
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780
2,6-difluoro-N-(3-hydroxypropyl)benzamide
CID 5203738
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
N-[(2R)-1-[[3-(dimethylamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 94145988
N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 2104226
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
2,6-difluoro-N-[1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43011713
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 34978740
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 24537098
2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120947312

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 97012243) is 2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCCCO.
What is the InChIKey of 2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is YWHOTRKUEQTWGE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-9(2)13(15(22)18-7-4-8-20)19-14(21)12-10(16)5-3-6-11(12)17/h3,5-6,9,13,20H,4,7-8H2,1-2H3,(H,18,22)(H,19,21)/t13-/m1/s1.
What are the key properties of 2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 314.33 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 97012243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).