1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine

C26H27F3N4O — CID 142418627

IUPAC1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(/C=N/C)cc4F)cc3F)CC2)nc1
InChIInChI=1S/C26H27F3N4O/c1-3-17-14-31-26(32-15-17)33-8-6-18(7-9-33)16-34-25-23(28)11-20(12-24(25)29)21-5-4-19(13-30-2)10-22(21)27/h4-5,10-15,18H,3,6-9,16H2,1-2H3/b30-13+
InChIKeyARSQSPWJKXYGFD-VVEOGCPPSA-N
MW468.52 g/mol
LogP5.47
Rot. Bonds7

About 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine

1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine (PubChem CID 142418627) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine
PubChem CID142418627
Molecular FormulaC26H27F3N4O
Molecular Weight468.52 g/mol
Exact Mass468.21
IUPAC Name1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(/C=N/C)cc4F)cc3F)CC2)nc1
InChIInChI=1S/C26H27F3N4O/c1-3-17-14-31-26(32-15-17)33-8-6-18(7-9-33)16-34-25-23(28)11-20(12-24(25)29)21-5-4-19(13-30-2)10-22(21)27/h4-5,10-15,18H,3,6-9,16H2,1-2H3/b30-13+
InChIKeyARSQSPWJKXYGFD-VVEOGCPPSA-N
XLogP5.47
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-1,3-benzoxazol-5-yl]-N-methylmethanimine
CID 142418595
2-[4-[[4-(2,6-dimethyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine;ethane
CID 143925097
2-[4-[[2,6-difluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 91114165
2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44609177
1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide
CID 142418709
2-[4-[[2,6-difluoro-4-[6-(nitrosomethyl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 143925102
2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 58430258
sodium;5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid;hydride
CID 173054386
2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44608689
5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide
CID 89109454
1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-N-methylmethanimine
CID 142418782
4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde
CID 142418722

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine?
The IUPAC name of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine (CID 142418627) is 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine.
What is the SMILES notation for 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine?
The canonical SMILES for 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(/C=N/C)cc4F)cc3F)CC2)nc1.
What is the InChIKey of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine?
The InChIKey is ARSQSPWJKXYGFD-VVEOGCPPSA-N. The full InChI is InChI=1S/C26H27F3N4O/c1-3-17-14-31-26(32-15-17)33-8-6-18(7-9-33)16-34-25-23(28)11-20(12-24(25)29)21-5-4-19(13-30-2)10-22(21)27/h4-5,10-15,18H,3,6-9,16H2,1-2H3/b30-13+.
What are the key properties of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine?
1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine has a molecular weight of 468.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine is sourced from PubChem (CID 142418627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).