[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate

C20H20F3NO4 — CID 8958406

IUPAC[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESCC(C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO4/c1-12(2)16-6-4-5-7-17(16)24-18(25)13(3)27-19(26)14-8-10-15(11-9-14)28-20(21,22)23/h4-13H,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyAAKNEIGNKNXISB-CYBMUJFWSA-N
MW395.38 g/mol
LogP4.89
Rot. Bonds6

About [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate

[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate (PubChem CID 8958406) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate
PubChem CID8958406
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESCC(C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO4/c1-12(2)16-6-4-5-7-17(16)24-18(25)13(3)27-19(26)14-8-10-15(11-9-14)28-20(21,22)23/h4-13H,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyAAKNEIGNKNXISB-CYBMUJFWSA-N
XLogP4.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7796422
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383794
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751744
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661639
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210480
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953144
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751729
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751731

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate (CID 8958406) is [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate is CC(C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate?
The InChIKey is AAKNEIGNKNXISB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-12(2)16-6-4-5-7-17(16)24-18(25)13(3)27-19(26)14-8-10-15(11-9-14)28-20(21,22)23/h4-13H,1-3H3,(H,24,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate?
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate has a molecular weight of 395.38 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 8958406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).