N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane

C23H30F3N5O3S — CID 169192517

IUPACN-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane
SMILESCCC.O=C(CNC(=O)C1CNCCN1S(=O)Cc1c(F)cc(F)cc1F)NCc1cccnc1
InChIInChI=1S/C20H22F3N5O3S.C3H8/c21-14-6-16(22)15(17(23)7-14)12-32(31)28-5-4-25-10-18(28)20(30)27-11-19(29)26-9-13-2-1-3-24-8-13;1-3-2/h1-3,6-8,18,25H,4-5,9-12H2,(H,26,29)(H,27,30);3H2,1-2H3
InChIKeyXVKSHJJKQFHGGG-UHFFFAOYSA-N
MW513.59 g/mol
LogP1.79
Rot. Bonds8

About N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane

N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane (PubChem CID 169192517) has the molecular formula C23H30F3N5O3S and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane.

Molecular Properties

Compound NameN-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane
PubChem CID169192517
Molecular FormulaC23H30F3N5O3S
Molecular Weight513.59 g/mol
Exact Mass513.20
IUPAC NameN-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane
SMILESCCC.O=C(CNC(=O)C1CNCCN1S(=O)Cc1c(F)cc(F)cc1F)NCc1cccnc1
InChIInChI=1S/C20H22F3N5O3S.C3H8/c21-14-6-16(22)15(17(23)7-14)12-32(31)28-5-4-25-10-18(28)20(30)27-11-19(29)26-9-13-2-1-3-24-8-13;1-3-2/h1-3,6-8,18,25H,4-5,9-12H2,(H,26,29)(H,27,30);3H2,1-2H3
InChIKeyXVKSHJJKQFHGGG-UHFFFAOYSA-N
XLogP1.79
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane?
The IUPAC name of N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane (CID 169192517) is N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane.
What is the SMILES notation for N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane?
The canonical SMILES for N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane is CCC.O=C(CNC(=O)C1CNCCN1S(=O)Cc1c(F)cc(F)cc1F)NCc1cccnc1.
What is the InChIKey of N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane?
The InChIKey is XVKSHJJKQFHGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3S.C3H8/c21-14-6-16(22)15(17(23)7-14)12-32(31)28-5-4-25-10-18(28)20(30)27-11-19(29)26-9-13-2-1-3-24-8-13;1-3-2/h1-3,6-8,18,25H,4-5,9-12H2,(H,26,29)(H,27,30);3H2,1-2H3.
What are the key properties of N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane?
N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane has a molecular weight of 513.59 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1-[(2,4,6-trifluorophenyl)methylsulfinyl]piperazine-2-carboxamide;propane is sourced from PubChem (CID 169192517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).