4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one

C26H28F2N4O2 — CID 25253401

IUPAC4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
SMILESCCO/N=C(/c1ccc(CN2CCC(c3ccn(C)c(=O)c3)CC2)nc1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H28F2N4O2/c1-3-34-30-26(20-5-7-23(27)24(28)14-20)21-4-6-22(29-16-21)17-32-12-9-18(10-13-32)19-8-11-31(2)25(33)15-19/h4-8,11,14-16,18H,3,9-10,12-13,17H2,1-2H3/b30-26+
InChIKeySFQJYPKEHYCQCS-URGPHPNLSA-N
MW466.53 g/mol
LogP4.23
Rot. Bonds7

About 4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one

4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one (PubChem CID 25253401) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
PubChem CID25253401
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
SMILESCCO/N=C(/c1ccc(CN2CCC(c3ccn(C)c(=O)c3)CC2)nc1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H28F2N4O2/c1-3-34-30-26(20-5-7-23(27)24(28)14-20)21-4-6-22(29-16-21)17-32-12-9-18(10-13-32)19-8-11-31(2)25(33)15-19/h4-8,11,14-16,18H,3,9-10,12-13,17H2,1-2H3/b30-26+
InChIKeySFQJYPKEHYCQCS-URGPHPNLSA-N
XLogP4.23
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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(E)-3-(4-(5-pentylpyridin-2-yl)phenyl)-1-(piperidin-1-yl)prop-2-en-1-one
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CID 9982678
N-(4-fluoro-3-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
CID 9997550
N-(2-fluorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
CID 10042205
N-Benzhydryl-N-(2-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-formamide
CID 10050241
N-(4-fluorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
CID 10314506
[4-(3,3-Diphenyl-acryloyl)-piperazin-1-yl]-pyridin-3-yl-acetonitrile
CID 10319288
[4-(2-Benzhydrylideneaminooxy-acetyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10343902
(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-butyryl)-piperazin-1-yl]-acetonitrile
CID 10364589
[4-(2-{[Bis-(4-fluoro-phenyl)-methyl]-amino}-acetyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10390185

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one (CID 25253401) is 4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one is CCO/N=C(/c1ccc(CN2CCC(c3ccn(C)c(=O)c3)CC2)nc1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one?
The InChIKey is SFQJYPKEHYCQCS-URGPHPNLSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-3-34-30-26(20-5-7-23(27)24(28)14-20)21-4-6-22(29-16-21)17-32-12-9-18(10-13-32)19-8-11-31(2)25(33)15-19/h4-8,11,14-16,18H,3,9-10,12-13,17H2,1-2H3/b30-26+.
What are the key properties of 4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one?
4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one has a molecular weight of 466.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 25253401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).