N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C21H18F5N3O3 — CID 55710601

IUPACN-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
InChIInChI=1S/C21H18F5N3O3/c1-11(2)18(29-19(30)17-14(22)4-3-5-15(17)23)20(31)28-13-6-7-16(12(8-13)9-27)32-10-21(24,25)26/h3-8,11,18H,10H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyORVIGANWXVLLNA-UHFFFAOYSA-N
MW455.38 g/mol
LogP4.17
Rot. Bonds7

About N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 55710601) has the molecular formula C21H18F5N3O3 and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID55710601
Molecular FormulaC21H18F5N3O3
Molecular Weight455.38 g/mol
Exact Mass455.13
IUPAC NameN-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
InChIInChI=1S/C21H18F5N3O3/c1-11(2)18(29-19(30)17-14(22)4-3-5-15(17)23)20(31)28-13-6-7-16(12(8-13)9-27)32-10-21(24,25)26/h3-8,11,18H,10H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyORVIGANWXVLLNA-UHFFFAOYSA-N
XLogP4.17
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide
CID 55710958
N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 31743532
2,6-difluoro-N-[3-methyl-1-(3-methylanilino)-1-oxobutan-2-yl]benzamide
CID 43006925
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 55710758
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]benzamide
CID 43005455
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 95168025
N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51337726
N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55742227
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138195
N-[1-[4-(dimethylamino)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 78776471
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-fluoro-2-iodobenzamide
CID 55743956

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 55710601) is N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1.
What is the InChIKey of N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is ORVIGANWXVLLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O3/c1-11(2)18(29-19(30)17-14(22)4-3-5-15(17)23)20(31)28-13-6-7-16(12(8-13)9-27)32-10-21(24,25)26/h3-8,11,18H,10H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 455.38 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 55710601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).