[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

C21H27F3N2O5 — CID 31711462

IUPAC[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H27F3N2O5/c1-13(17(27)25-15-5-7-16(8-6-15)31-21(22,23)24)30-18(28)14-9-11-26(12-10-14)19(29)20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,27)/t13-/m1/s1
InChIKeyQILLBXFWTWQCIN-CYBMUJFWSA-N
MW444.45 g/mol
LogP3.74
Rot. Bonds5

About [(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 31711462) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID31711462
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H27F3N2O5/c1-13(17(27)25-15-5-7-16(8-6-15)31-21(22,23)24)30-18(28)14-9-11-26(12-10-14)19(29)20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,27)/t13-/m1/s1
InChIKeyQILLBXFWTWQCIN-CYBMUJFWSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 25483278
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 26009451
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 43026297
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059374
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998438
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320940
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059349
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059439
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360104
4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 46826831
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 2511069

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 31711462) is [(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is C[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is QILLBXFWTWQCIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H27F3N2O5/c1-13(17(27)25-15-5-7-16(8-6-15)31-21(22,23)24)30-18(28)14-9-11-26(12-10-14)19(29)20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,27)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 444.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 31711462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).