tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate

C25H36F4N2O3 — CID 176950627

IUPACtert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate
SMILESCCCC(F)(F)C(CC/C=C/C(=O)OC(C)(C)C)c1c[nH]c(=O)c(CN2CCC(F)(F)CC2)c1
InChIInChI=1S/C25H36F4N2O3/c1-5-10-25(28,29)20(8-6-7-9-21(32)34-23(2,3)4)18-15-19(22(33)30-16-18)17-31-13-11-24(26,27)12-14-31/h7,9,15-16,20H,5-6,8,10-14,17H2,1-4H3,(H,30,33)/b9-7+
InChIKeyOWNQWHSWVYCVFS-VQHVLOKHSA-N
MW488.57 g/mol
LogP5.80
Rot. Bonds10

About tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate

tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate (PubChem CID 176950627) has the molecular formula C25H36F4N2O3 and a molecular weight of 488.57 g/mol. Its IUPAC name is tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate
PubChem CID176950627
Molecular FormulaC25H36F4N2O3
Molecular Weight488.57 g/mol
Exact Mass488.27
IUPAC Nametert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate
SMILESCCCC(F)(F)C(CC/C=C/C(=O)OC(C)(C)C)c1c[nH]c(=O)c(CN2CCC(F)(F)CC2)c1
InChIInChI=1S/C25H36F4N2O3/c1-5-10-25(28,29)20(8-6-7-9-21(32)34-23(2,3)4)18-15-19(22(33)30-16-18)17-31-13-11-24(26,27)12-14-31/h7,9,15-16,20H,5-6,8,10-14,17H2,1-4H3,(H,30,33)/b9-7+
InChIKeyOWNQWHSWVYCVFS-VQHVLOKHSA-N
XLogP5.80
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone
CID 176950750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate?
The IUPAC name of tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate (CID 176950627) is tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate.
What is the SMILES notation for tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate?
The canonical SMILES for tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate is CCCC(F)(F)C(CC/C=C/C(=O)OC(C)(C)C)c1c[nH]c(=O)c(CN2CCC(F)(F)CC2)c1.
What is the InChIKey of tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate?
The InChIKey is OWNQWHSWVYCVFS-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H36F4N2O3/c1-5-10-25(28,29)20(8-6-7-9-21(32)34-23(2,3)4)18-15-19(22(33)30-16-18)17-31-13-11-24(26,27)12-14-31/h7,9,15-16,20H,5-6,8,10-14,17H2,1-4H3,(H,30,33)/b9-7+.
What are the key properties of tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate?
tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate has a molecular weight of 488.57 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate is sourced from PubChem (CID 176950627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).