2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide

C21H21F5N2O2 — CID 34978740

IUPAC2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F5N2O2/c1-12(2)18(28-19(29)17-15(22)4-3-5-16(17)23)20(30)27-11-10-13-6-8-14(9-7-13)21(24,25)26/h3-9,12,18H,10-11H2,1-2H3,(H,27,30)(H,28,29)/t18-/m0/s1
InChIKeyNMYLUEAAPNYKAQ-SFHVURJKSA-N
MW428.40 g/mol
LogP4.10
Rot. Bonds7

About 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide

2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide (PubChem CID 34978740) has the molecular formula C21H21F5N2O2 and a molecular weight of 428.40 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
PubChem CID34978740
Molecular FormulaC21H21F5N2O2
Molecular Weight428.40 g/mol
Exact Mass428.15
IUPAC Name2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F5N2O2/c1-12(2)18(28-19(29)17-15(22)4-3-5-16(17)23)20(30)27-11-10-13-6-8-14(9-7-13)21(24,25)26/h3-9,12,18H,10-11H2,1-2H3,(H,27,30)(H,28,29)/t18-/m0/s1
InChIKeyNMYLUEAAPNYKAQ-SFHVURJKSA-N
XLogP4.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 55328923
2,6-difluoro-N-[3-methyl-1-oxo-1-[2-(4-pyrazol-1-ylphenyl)ethylamino]butan-2-yl]benzamide
CID 85487474
2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 97012243
N-[(2S)-1-(4-butylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 24537925
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-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
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-[(2R)-1-[[3-(dimethylamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 94145988
4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 18276547
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide (CID 34978740) is 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide?
The InChIKey is NMYLUEAAPNYKAQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21F5N2O2/c1-12(2)18(28-19(29)17-15(22)4-3-5-16(17)23)20(30)27-11-10-13-6-8-14(9-7-13)21(24,25)26/h3-9,12,18H,10-11H2,1-2H3,(H,27,30)(H,28,29)/t18-/m0/s1.
What are the key properties of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide?
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide has a molecular weight of 428.40 g/mol, XLogP of 4.10, 7 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-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide is sourced from PubChem (CID 34978740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).