1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane

C43H57Cl3F3N7O5S — CID 159941145

IUPAC1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane
SMILESC=Cc1cnc(N2CCC(=O)CC2)c(Cl)c1.C=Cc1cnc(N2CCC(C(=O)NC)CC2)c(Cl)c1.C=Cc1cnc(N2CCC(OS(=O)(=O)C(F)(F)F)CC2)c(Cl)c1.CC.CC
InChIInChI=1S/C14H18ClN3O.C13H14ClF3N2O3S.C12H13ClN2O.2C2H6/c1-3-10-8-12(15)13(17-9-10)18-6-4-11(5-7-18)14(19)16-2;1-2-9-7-11(14)12(18-8-9)19-5-3-10(4-6-19)22-23(20,21)13(15,16)17;1-2-9-7-11(13)12(14-8-9)15-5-3-10(16)4-6-15;2*1-2/h3,8-9,11H,1,4-7H2,2H3,(H,16,19);2,7-8,10H,1,3-6H2;2,7-8H,1,3-6H2;2*1-2H3
InChIKeyOAWZKPHBTDXCOO-UHFFFAOYSA-N
MW947.39 g/mol
LogP10.15
Rot. Bonds9

About 1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane

1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane (PubChem CID 159941145) has the molecular formula C43H57Cl3F3N7O5S and a molecular weight of 947.39 g/mol. Its IUPAC name is 1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane.

Molecular Properties

Compound Name1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane
PubChem CID159941145
Molecular FormulaC43H57Cl3F3N7O5S
Molecular Weight947.39 g/mol
Exact Mass945.32
IUPAC Name1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane
SMILESC=Cc1cnc(N2CCC(=O)CC2)c(Cl)c1.C=Cc1cnc(N2CCC(C(=O)NC)CC2)c(Cl)c1.C=Cc1cnc(N2CCC(OS(=O)(=O)C(F)(F)F)CC2)c(Cl)c1.CC.CC
InChIInChI=1S/C14H18ClN3O.C13H14ClF3N2O3S.C12H13ClN2O.2C2H6/c1-3-10-8-12(15)13(17-9-10)18-6-4-11(5-7-18)14(19)16-2;1-2-9-7-11(14)12(18-8-9)19-5-3-10(4-6-19)22-23(20,21)13(15,16)17;1-2-9-7-11(13)12(14-8-9)15-5-3-10(16)4-6-15;2*1-2/h3,8-9,11H,1,4-7H2,2H3,(H,16,19);2,7-8,10H,1,3-6H2;2,7-8H,1,3-6H2;2*1-2H3
InChIKeyOAWZKPHBTDXCOO-UHFFFAOYSA-N
XLogP10.15
TPSA137.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.39
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane?
The IUPAC name of 1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane (CID 159941145) is 1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane.
What is the SMILES notation for 1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane?
The canonical SMILES for 1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane is C=Cc1cnc(N2CCC(=O)CC2)c(Cl)c1.C=Cc1cnc(N2CCC(C(=O)NC)CC2)c(Cl)c1.C=Cc1cnc(N2CCC(OS(=O)(=O)C(F)(F)F)CC2)c(Cl)c1.CC.CC.
What is the InChIKey of 1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane?
The InChIKey is OAWZKPHBTDXCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O.C13H14ClF3N2O3S.C12H13ClN2O.2C2H6/c1-3-10-8-12(15)13(17-9-10)18-6-4-11(5-7-18)14(19)16-2;1-2-9-7-11(14)12(18-8-9)19-5-3-10(4-6-19)22-23(20,21)13(15,16)17;1-2-9-7-11(13)12(14-8-9)15-5-3-10(16)4-6-15;2*1-2/h3,8-9,11H,1,4-7H2,2H3,(H,16,19);2,7-8,10H,1,3-6H2;2,7-8H,1,3-6H2;2*1-2H3.
What are the key properties of 1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane?
1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane has a molecular weight of 947.39 g/mol, XLogP of 10.15, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane is sourced from PubChem (CID 159941145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).