4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide

C22H25F3N4O3 — CID 121063372

IUPAC4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O3/c1-21(2,3)19(31)28-15-10-8-14(9-11-15)18(30)26-12-13-27-20(32)29-17-7-5-4-6-16(17)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,30)(H,28,31)(H2,27,29,32)
InChIKeyABIQAJNLECSPLJ-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.24
Rot. Bonds6

About 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide

4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide (PubChem CID 121063372) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide
PubChem CID121063372
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O3/c1-21(2,3)19(31)28-15-10-8-14(9-11-15)18(30)26-12-13-27-20(32)29-17-7-5-4-6-16(17)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,30)(H,28,31)(H2,27,29,32)
InChIKeyABIQAJNLECSPLJ-UHFFFAOYSA-N
XLogP4.24
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 121062071
4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide
CID 121063359
4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 121063356
N-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 121063367
4-(2,2-dimethylpropanoylamino)-N-(2-methoxyethyl)benzamide
CID 17218245
N-[2-(cyclopropanecarbonylamino)ethyl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 121062502
1-[2-(2-methoxyethylamino)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 83036718
N-[2-[(2-methylphenyl)carbamoylamino]ethyl]-4-(propanoylamino)benzamide
CID 121063287
1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90523655
1-[2-(4-tert-butylphenoxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112972906
1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108887689
N-(4-acetamidophenyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108956034

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide?
The IUPAC name of 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide (CID 121063372) is 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide.
What is the SMILES notation for 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide?
The canonical SMILES for 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide is CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide?
The InChIKey is ABIQAJNLECSPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-21(2,3)19(31)28-15-10-8-14(9-11-15)18(30)26-12-13-27-20(32)29-17-7-5-4-6-16(17)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,30)(H,28,31)(H2,27,29,32).
What are the key properties of 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide?
4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide has a molecular weight of 450.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide is sourced from PubChem (CID 121063372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).