N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C20H22F3N3O2 — CID 55862542

IUPACN-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cc(F)c(N(C)C)c(F)c1
InChIInChI=1S/C20H22F3N3O2/c1-11(2)17(25-19(27)12-5-7-13(21)8-6-12)20(28)24-14-9-15(22)18(26(3)4)16(23)10-14/h5-11,17H,1-4H3,(H,24,28)(H,25,27)
InChIKeyZICWZSAUBQKUFG-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.56
Rot. Bonds6

About N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 55862542) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID55862542
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC NameN-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cc(F)c(N(C)C)c(F)c1
InChIInChI=1S/C20H22F3N3O2/c1-11(2)17(25-19(27)12-5-7-13(21)8-6-12)20(28)24-14-9-15(22)18(26(3)4)16(23)10-14/h5-11,17H,1-4H3,(H,24,28)(H,25,27)
InChIKeyZICWZSAUBQKUFG-UHFFFAOYSA-N
XLogP3.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 30294717
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 74292237
4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 9255043
3-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 40972283
N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613
N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24635519
4-fluoro-N-[1-[3-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 110877155
N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 112760791
N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 42909230
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 4805935
4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide
CID 9256983

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 55862542) is N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cc(F)c(N(C)C)c(F)c1.
What is the InChIKey of N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is ZICWZSAUBQKUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-11(2)17(25-19(27)12-5-7-13(21)8-6-12)20(28)24-14-9-15(22)18(26(3)4)16(23)10-14/h5-11,17H,1-4H3,(H,24,28)(H,25,27).
What are the key properties of N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 393.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 55862542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).