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

C21H22F3NO4 — CID 9382770

IUPAC[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-13(2)28-12-15-8-10-16(11-9-15)20(27)29-14(3)19(26)25-18-7-5-4-6-17(18)21(22,23)24/h4-11,13-14H,12H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeySZMSMELARVFBLR-AWEZNQCLSA-N
MW409.40 g/mol
LogP4.81
Rot. Bonds7

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

[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 9382770) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID9382770
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-13(2)28-12-15-8-10-16(11-9-15)20(27)29-14(3)19(26)25-18-7-5-4-6-17(18)21(22,23)24/h4-11,13-14H,12H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeySZMSMELARVFBLR-AWEZNQCLSA-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

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Related Compounds

[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985951
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382785
[(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
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8877793
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate
CID 4078033
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985722
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55421009
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55497216
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382807

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate (CID 9382770) is [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is SZMSMELARVFBLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-13(2)28-12-15-8-10-16(11-9-15)20(27)29-14(3)19(26)25-18-7-5-4-6-17(18)21(22,23)24/h4-11,13-14H,12H2,1-3H3,(H,25,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
[(2S)-1-oxo-1-[2-(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 [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 9382770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).