tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate

C25H36F3N3O4 — CID 86636701

IUPACtert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate
SMILESCC(C)C[C@@H](CC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36F3N3O4/c1-17(2)13-21(29-23(33)35-24(3,4)5)15-22(32)31-11-9-20(10-12-31)30-34-16-18-7-6-8-19(14-18)25(26,27)28/h6-8,14,17,21H,9-13,15-16H2,1-5H3,(H,29,33)/t21-/m0/s1
InChIKeyLGUKGQXQEKYADT-NRFANRHFSA-N
MW499.57 g/mol
LogP5.53
Rot. Bonds8

About tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate

tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate (PubChem CID 86636701) has the molecular formula C25H36F3N3O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate
PubChem CID86636701
Molecular FormulaC25H36F3N3O4
Molecular Weight499.57 g/mol
Exact Mass499.27
IUPAC Nametert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate
SMILESCC(C)C[C@@H](CC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36F3N3O4/c1-17(2)13-21(29-23(33)35-24(3,4)5)15-22(32)31-11-9-20(10-12-31)30-34-16-18-7-6-8-19(14-18)25(26,27)28/h6-8,14,17,21H,9-13,15-16H2,1-5H3,(H,29,33)/t21-/m0/s1
InChIKeyLGUKGQXQEKYADT-NRFANRHFSA-N
XLogP5.53
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one
CID 86636704
3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
CID 87661563
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride
CID 87660268
3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
CID 87661086
[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate
CID 87367729
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833273
3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one
CID 7065674
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 162549639
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833272
[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate
CID 58378614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate (CID 86636701) is tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate is CC(C)C[C@@H](CC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate?
The InChIKey is LGUKGQXQEKYADT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36F3N3O4/c1-17(2)13-21(29-23(33)35-24(3,4)5)15-22(32)31-11-9-20(10-12-31)30-34-16-18-7-6-8-19(14-18)25(26,27)28/h6-8,14,17,21H,9-13,15-16H2,1-5H3,(H,29,33)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate?
tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate has a molecular weight of 499.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate is sourced from PubChem (CID 86636701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).