1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one

C25H23F3N6O3 — CID 73058374

IUPAC1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
SMILESCN1CCN(c2cc(Cn3cc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)ccc3=O)ccn2)CC1
InChIInChI=1S/C25H23F3N6O3/c1-32-10-12-33(13-11-32)21-14-17(8-9-29-21)15-34-16-19(4-7-22(34)35)24-30-23(31-37-24)18-2-5-20(6-3-18)36-25(26,27)28/h2-9,14,16H,10-13,15H2,1H3
InChIKeyJFSCQWRYUVUWSG-UHFFFAOYSA-N
MW512.49 g/mol
LogP3.66
Rot. Bonds6

About 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one

1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one (PubChem CID 73058374) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
PubChem CID73058374
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC Name1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
SMILESCN1CCN(c2cc(Cn3cc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)ccc3=O)ccn2)CC1
InChIInChI=1S/C25H23F3N6O3/c1-32-10-12-33(13-11-32)21-14-17(8-9-29-21)15-34-16-19(4-7-22(34)35)24-30-23(31-37-24)18-2-5-20(6-3-18)36-25(26,27)28/h2-9,14,16H,10-13,15H2,1H3
InChIKeyJFSCQWRYUVUWSG-UHFFFAOYSA-N
XLogP3.66
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one?
The IUPAC name of 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one (CID 73058374) is 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one.
What is the SMILES notation for 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one?
The canonical SMILES for 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one is CN1CCN(c2cc(Cn3cc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)ccc3=O)ccn2)CC1.
What is the InChIKey of 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one?
The InChIKey is JFSCQWRYUVUWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-32-10-12-33(13-11-32)21-14-17(8-9-29-21)15-34-16-19(4-7-22(34)35)24-30-23(31-37-24)18-2-5-20(6-3-18)36-25(26,27)28/h2-9,14,16H,10-13,15H2,1H3.
What are the key properties of 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one?
1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one has a molecular weight of 512.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one is sourced from PubChem (CID 73058374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).