N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide

C20H26F4N2O4 — CID 89442664

IUPACN-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide
SMILESCC[N+]([O-])(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F4N2O4/c1-5-26(29,14-6-7-16(21)15(12-14)20(22,23)24)17(27)13-8-10-25(11-9-13)18(28)30-19(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyGBSZJRXEJVKAOW-UHFFFAOYSA-N
MW434.43 g/mol
LogP4.84
Rot. Bonds3

About N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide

N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide (PubChem CID 89442664) has the molecular formula C20H26F4N2O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide
PubChem CID89442664
Molecular FormulaC20H26F4N2O4
Molecular Weight434.43 g/mol
Exact Mass434.18
IUPAC NameN-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide
SMILESCC[N+]([O-])(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F4N2O4/c1-5-26(29,14-6-7-16(21)15(12-14)20(22,23)24)17(27)13-8-10-25(11-9-13)18(28)30-19(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyGBSZJRXEJVKAOW-UHFFFAOYSA-N
XLogP4.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 95566722
tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58817540
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate
CID 118662251
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 90169799
tert-butyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)piperidine-1-carboxylate
CID 118368252
tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate
CID 160858869
tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 10072557
tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942947
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
tert-butyl 4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264844

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide?
The IUPAC name of N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide (CID 89442664) is N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide.
What is the SMILES notation for N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide?
The canonical SMILES for N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide is CC[N+]([O-])(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide?
The InChIKey is GBSZJRXEJVKAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4N2O4/c1-5-26(29,14-6-7-16(21)15(12-14)20(22,23)24)17(27)13-8-10-25(11-9-13)18(28)30-19(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide?
N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide has a molecular weight of 434.43 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide is sourced from PubChem (CID 89442664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).