4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

C25H23F3N2O3 — CID 43887249

IUPAC4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C)c1OC(C)C(=O)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H23F3N2O3/c1-15-6-4-7-16(2)22(15)33-17(3)23(31)29-20-12-10-18(11-13-20)24(32)30-21-9-5-8-19(14-21)25(26,27)28/h4-14,17H,1-3H3,(H,29,31)(H,30,32)
InChIKeyVJFISWRBPQTJFK-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.98
Rot. Bonds6

About 4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 43887249) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID43887249
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C)c1OC(C)C(=O)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H23F3N2O3/c1-15-6-4-7-16(2)22(15)33-17(3)23(31)29-20-12-10-18(11-13-20)24(32)30-21-9-5-8-19(14-21)25(26,27)28/h4-14,17H,1-3H3,(H,29,31)(H,30,32)
InChIKeyVJFISWRBPQTJFK-UHFFFAOYSA-N
XLogP5.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1254376
4-(1-hydrazinyl-1-oxopropan-2-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4137017
4-propan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 806811
4-propan-2-yl-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639338
(2S)-2-(3,4-dimethylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 890062
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate
CID 5072001
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
2-(4-chloro-2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3277013
N-tert-butyl-3-[2-(2,6-dimethylphenoxy)propanoylamino]benzamide
CID 43887304

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 43887249) is 4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1cccc(C)c1OC(C)C(=O)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VJFISWRBPQTJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-15-6-4-7-16(2)22(15)33-17(3)23(31)29-20-12-10-18(11-13-20)24(32)30-21-9-5-8-19(14-21)25(26,27)28/h4-14,17H,1-3H3,(H,29,31)(H,30,32).
What are the key properties of 4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 456.46 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 43887249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).