1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide

C28H36F3N3O3 — CID 142418654

IUPAC1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide
SMILESCC(C)/[N+]([O-])=C/c1ccc(-c2cc(F)c(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)c(F)c1
InChIInChI=1S/C28H36F3N3O3/c1-18(2)34(36)17-20-7-8-22(23(29)13-20)21-14-24(30)26(25(31)15-21)32(6)16-19-9-11-33(12-10-19)27(35)37-28(3,4)5/h7-8,13-15,17-19H,9-12,16H2,1-6H3/b34-17-
InChIKeyQVZXHWBNARGUHJ-DLCNMLRHSA-N
MW519.61 g/mol
LogP6.19
Rot. Bonds6

About 1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide

1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide (PubChem CID 142418654) has the molecular formula C28H36F3N3O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide.

Molecular Properties

Compound Name1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide
PubChem CID142418654
Molecular FormulaC28H36F3N3O3
Molecular Weight519.61 g/mol
Exact Mass519.27
IUPAC Name1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide
SMILESCC(C)/[N+]([O-])=C/c1ccc(-c2cc(F)c(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)c(F)c1
InChIInChI=1S/C28H36F3N3O3/c1-18(2)34(36)17-20-7-8-22(23(29)13-20)21-14-24(30)26(25(31)15-21)32(6)16-19-9-11-33(12-10-19)27(35)37-28(3,4)5/h7-8,13-15,17-19H,9-12,16H2,1-6H3/b34-17-
InChIKeyQVZXHWBNARGUHJ-DLCNMLRHSA-N
XLogP6.19
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide with MolForge

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Related Compounds

tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
N-cyclohexyl-1-[3-fluoro-4-[4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanimine oxide
CID 142418642
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 44609024
tert-butyl 4-[[methyl-(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 139027539
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11584285
tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 142766778
tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]piperidine-1-carboxylate
CID 178149670

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide?
The IUPAC name of 1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide (CID 142418654) is 1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide.
What is the SMILES notation for 1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide?
The canonical SMILES for 1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide is CC(C)/[N+]([O-])=C/c1ccc(-c2cc(F)c(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)c(F)c1.
What is the InChIKey of 1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide?
The InChIKey is QVZXHWBNARGUHJ-DLCNMLRHSA-N. The full InChI is InChI=1S/C28H36F3N3O3/c1-18(2)34(36)17-20-7-8-22(23(29)13-20)21-14-24(30)26(25(31)15-21)32(6)16-19-9-11-33(12-10-19)27(35)37-28(3,4)5/h7-8,13-15,17-19H,9-12,16H2,1-6H3/b34-17-.
What are the key properties of 1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide?
1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide has a molecular weight of 519.61 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide is sourced from PubChem (CID 142418654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).