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

C18H18Cl2FN3O2 — CID 74292237

IUPACN-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C18H18Cl2FN3O2/c1-9(2)16(24-17(25)10-3-5-11(21)6-4-10)18(26)23-12-7-13(19)15(22)14(20)8-12/h3-9,16H,22H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyDKDQISSBKHVXDX-UHFFFAOYSA-N
MW398.27 g/mol
LogP4.11
Rot. Bonds5

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

N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 74292237) has the molecular formula C18H18Cl2FN3O2 and a molecular weight of 398.27 g/mol. Its IUPAC name is N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID74292237
Molecular FormulaC18H18Cl2FN3O2
Molecular Weight398.27 g/mol
Exact Mass397.08
IUPAC NameN-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C18H18Cl2FN3O2/c1-9(2)16(24-17(25)10-3-5-11(21)6-4-10)18(26)23-12-7-13(19)15(22)14(20)8-12/h3-9,16H,22H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyDKDQISSBKHVXDX-UHFFFAOYSA-N
XLogP4.11
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 112760791
4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 9255043
2-acetamido-N-(4-amino-3,5-dichlorophenyl)-3-methylbutanamide
CID 46665139
3-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 40972283
N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55862542
4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7611252
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
4-fluoro-N-[1-[3-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 110877155
4-fluoro-N-[(2S)-1-(2-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 24535614

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 74292237) is N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is DKDQISSBKHVXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN3O2/c1-9(2)16(24-17(25)10-3-5-11(21)6-4-10)18(26)23-12-7-13(19)15(22)14(20)8-12/h3-9,16H,22H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 398.27 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 74292237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).