4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide

C22H24F3N3O2 — CID 4680333

IUPAC4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1ccccc1C(F)(F)F)=NNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24F3N3O2/c1-14(13-19(29)26-18-8-6-5-7-17(18)22(23,24)25)27-28-20(30)15-9-11-16(12-10-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,26,29)(H,28,30)
InChIKeyXQTCWRXTAZYMCW-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.14
Rot. Bonds5

About 4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide

4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide (PubChem CID 4680333) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
PubChem CID4680333
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1ccccc1C(F)(F)F)=NNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24F3N3O2/c1-14(13-19(29)26-18-8-6-5-7-17(18)22(23,24)25)27-28-20(30)15-9-11-16(12-10-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,26,29)(H,28,30)
InChIKeyXQTCWRXTAZYMCW-UHFFFAOYSA-N
XLogP5.14
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 5369499
3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 17384509
2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 3948634
N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
CID 585009
2-(4-tert-butylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1185791
4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 6012087
N-(4-acetamidophenyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108956034
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
4-iodo-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101281
3-amino-3-hydroxyimino-N-[2-(trifluoromethyl)phenyl]propanamide
CID 57365498
N-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6321959
3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3916438

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide (CID 4680333) is 4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide is CC(CC(=O)Nc1ccccc1C(F)(F)F)=NNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The InChIKey is XQTCWRXTAZYMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-14(13-19(29)26-18-8-6-5-7-17(18)22(23,24)25)27-28-20(30)15-9-11-16(12-10-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,26,29)(H,28,30).
What are the key properties of 4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide has a molecular weight of 419.45 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 4680333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).