[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate

C21H22F3NO4 — CID 8985951

IUPAC[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H22F3NO4/c1-13(2)28-12-15-4-6-16(7-5-15)20(27)29-14(3)19(26)25-18-10-8-17(9-11-18)21(22,23)24/h4-11,13-14H,12H2,1-3H3,(H,25,26)/t14-/m1/s1
InChIKeyKIWCBLUTZXYXSN-CQSZACIVSA-N
MW409.40 g/mol
LogP4.81
Rot. Bonds7

About [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate

[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8985951) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8985951
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H22F3NO4/c1-13(2)28-12-15-4-6-16(7-5-15)20(27)29-14(3)19(26)25-18-10-8-17(9-11-18)21(22,23)24/h4-11,13-14H,12H2,1-3H3,(H,25,26)/t14-/m1/s1
InChIKeyKIWCBLUTZXYXSN-CQSZACIVSA-N
XLogP4.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985937
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985418
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985722
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382760
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985979
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382770
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382801
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 16520835

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate (CID 8985951) is [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is KIWCBLUTZXYXSN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-13(2)28-12-15-4-6-16(7-5-15)20(27)29-14(3)19(26)25-18-10-8-17(9-11-18)21(22,23)24/h4-11,13-14H,12H2,1-3H3,(H,25,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 409.40 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8985951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).