3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole

C23H21FN6O — CID 52502199

IUPAC3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1cc(N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)nc(-c2cccnc2)n1
InChIInChI=1S/C23H21FN6O/c1-15-12-20(27-21(26-15)17-4-2-10-25-13-17)30-11-3-5-18(14-30)23-28-22(29-31-23)16-6-8-19(24)9-7-16/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3/t18-/m0/s1
InChIKeyUITHHBGXALJOTQ-SFHVURJKSA-N
MW416.46 g/mol
LogP4.42
Rot. Bonds4

About 3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole

3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 52502199) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole
PubChem CID52502199
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1cc(N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)nc(-c2cccnc2)n1
InChIInChI=1S/C23H21FN6O/c1-15-12-20(27-21(26-15)17-4-2-10-25-13-17)30-11-3-5-18(14-30)23-28-22(29-31-23)16-6-8-19(24)9-7-16/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3/t18-/m0/s1
InChIKeyUITHHBGXALJOTQ-SFHVURJKSA-N
XLogP4.42
TPSA80.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 56767522
[3-(4-methylphenyl)-1H-pyrazol-5-yl]-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 131940354
3-(4-fluorophenyl)-5-[1-(3-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133282045
3-(4-chlorophenyl)-5-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133482760
3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133282085
5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849658
3-(4-fluorophenyl)-5-[1-(3-propan-2-yloxypyrazin-2-yl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133469598
3-(4-fluorophenyl)-5-[1-(2-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133284927
4-methyl-2-pyridin-3-yl-6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidine
CID 133279604
(1-methylindol-6-yl)-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 97198977
2-[1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]propan-1-ol
CID 167789936
4-methyl-6-[(3R)-3-phenoxypyrrolidin-1-yl]-2-pyridin-3-ylpyrimidine
CID 154842652

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole (CID 52502199) is 3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole is Cc1cc(N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)nc(-c2cccnc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is UITHHBGXALJOTQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-15-12-20(27-21(26-15)17-4-2-10-25-13-17)30-11-3-5-18(14-30)23-28-22(29-31-23)16-6-8-19(24)9-7-16/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3/t18-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 416.46 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 52502199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).