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

C26H25F5N4O2 — CID 25253400

IUPAC5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
SMILESCn1cc(C2CCN(Cc3ccc(/C(=N/OCC(F)(F)F)c4ccc(F)c(F)c4)cn3)CC2)ccc1=O
InChIInChI=1S/C26H25F5N4O2/c1-34-14-20(4-7-24(34)36)17-8-10-35(11-9-17)15-21-5-2-19(13-32-21)25(33-37-16-26(29,30)31)18-3-6-22(27)23(28)12-18/h2-7,12-14,17H,8-11,15-16H2,1H3/b33-25+
InChIKeyJJFJPVMYWSAKJU-INKHBPHZSA-N
MW520.50 g/mol
LogP4.77
Rot. Bonds7

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

5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one (PubChem CID 25253400) has the molecular formula C26H25F5N4O2 and a molecular weight of 520.50 g/mol. Its IUPAC name is 5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
PubChem CID25253400
Molecular FormulaC26H25F5N4O2
Molecular Weight520.50 g/mol
Exact Mass520.19
IUPAC Name5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
SMILESCn1cc(C2CCN(Cc3ccc(/C(=N/OCC(F)(F)F)c4ccc(F)c(F)c4)cn3)CC2)ccc1=O
InChIInChI=1S/C26H25F5N4O2/c1-34-14-20(4-7-24(34)36)17-8-10-35(11-9-17)15-21-5-2-19(13-32-21)25(33-37-16-26(29,30)31)18-3-6-22(27)23(28)12-18/h2-7,12-14,17H,8-11,15-16H2,1H3/b33-25+
InChIKeyJJFJPVMYWSAKJU-INKHBPHZSA-N
XLogP4.77
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 54.77
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'}

Analyze 5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one (CID 25253400) is 5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one is Cn1cc(C2CCN(Cc3ccc(/C(=N/OCC(F)(F)F)c4ccc(F)c(F)c4)cn3)CC2)ccc1=O.
What is the InChIKey of 5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one?
The InChIKey is JJFJPVMYWSAKJU-INKHBPHZSA-N. The full InChI is InChI=1S/C26H25F5N4O2/c1-34-14-20(4-7-24(34)36)17-8-10-35(11-9-17)15-21-5-2-19(13-32-21)25(33-37-16-26(29,30)31)18-3-6-22(27)23(28)12-18/h2-7,12-14,17H,8-11,15-16H2,1H3/b33-25+.
What are the key properties of 5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one?
5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one has a molecular weight of 520.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 25253400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).