2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide

C15H16F2N2O2 — CID 30600780

IUPAC2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
SMILESC#CCNC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C
InChIInChI=1S/C15H16F2N2O2/c1-4-8-18-15(21)13(9(2)3)19-14(20)12-10(16)6-5-7-11(12)17/h1,5-7,9,13H,8H2,2-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyMLODLWRYOFCWFD-ZDUSSCGKSA-N
MW294.30 g/mol
LogP1.47
Rot. Bonds5

About 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide

2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide (PubChem CID 30600780) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
PubChem CID30600780
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
SMILESC#CCNC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C
InChIInChI=1S/C15H16F2N2O2/c1-4-8-18-15(21)13(9(2)3)19-14(20)12-10(16)6-5-7-11(12)17/h1,5-7,9,13H,8H2,2-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyMLODLWRYOFCWFD-ZDUSSCGKSA-N
XLogP1.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 97012243
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 119234490
N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 2104226
N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide;hydrochloride
CID 119508620
N-[(2R)-1-[[3-(dimethylamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 94145988
N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51337726
2,6-difluoro-N-[1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43011713
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 24537098
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 34978740
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-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide (CID 30600780) is 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide is C#CCNC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C.
What is the InChIKey of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide?
The InChIKey is MLODLWRYOFCWFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-4-8-18-15(21)13(9(2)3)19-14(20)12-10(16)6-5-7-11(12)17/h1,5-7,9,13H,8H2,2-3H3,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide?
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide has a molecular weight of 294.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide is sourced from PubChem (CID 30600780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).