4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide

C20H20F3N3O2 — CID 4924445

IUPAC4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NN=Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20F3N3O2/c1-13(2)10-18(27)25-17-8-6-15(7-9-17)19(28)26-24-12-14-4-3-5-16(11-14)20(21,22)23/h3-9,11-13H,10H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyKSINASDDZVDBBD-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.45
Rot. Bonds6

About 4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide

4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide (PubChem CID 4924445) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
PubChem CID4924445
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NN=Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20F3N3O2/c1-13(2)10-18(27)25-17-8-6-15(7-9-17)19(28)26-24-12-14-4-3-5-16(11-14)20(21,22)23/h3-9,11-13H,10H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyKSINASDDZVDBBD-UHFFFAOYSA-N
XLogP4.45
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.45
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

4-chloro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 5134541
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(3-methylbutanoylamino)benzamide
CID 135685561
N-[(Z)-furan-3-ylmethylideneamino]-4-(3-methylbutanoylamino)benzamide
CID 6231536
N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 17234592
N-[(3-fluorophenyl)methylideneamino]-4-(pentanoylamino)benzamide
CID 4981206
N-[[4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 4520620
3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54832794
2-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924395
4-(3-methylbutanoylamino)-N-(2-phenylethylideneamino)benzamide
CID 4922545
4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6117811
N'-[(4-fluorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 1101273

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide (CID 4924445) is 4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide is CC(C)CC(=O)Nc1ccc(C(=O)NN=Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The InChIKey is KSINASDDZVDBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-13(2)10-18(27)25-17-8-6-15(7-9-17)19(28)26-24-12-14-4-3-5-16(11-14)20(21,22)23/h3-9,11-13H,10H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide?
4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide has a molecular weight of 391.39 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 4924445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).