5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole

C16H20F3N5O — CID 56861431

IUPAC5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CC2CCN(c3nccc(CCC(F)(F)F)n3)CC2)no1
InChIInChI=1S/C16H20F3N5O/c1-11-21-14(23-25-11)10-12-4-8-24(9-5-12)15-20-7-3-13(22-15)2-6-16(17,18)19/h3,7,12H,2,4-6,8-10H2,1H3
InChIKeyVRFCKJFHVVDGNP-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.12
Rot. Bonds5

About 5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole

5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole (PubChem CID 56861431) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole
PubChem CID56861431
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CC2CCN(c3nccc(CCC(F)(F)F)n3)CC2)no1
InChIInChI=1S/C16H20F3N5O/c1-11-21-14(23-25-11)10-12-4-8-24(9-5-12)15-20-7-3-13(22-15)2-6-16(17,18)19/h3,7,12H,2,4-6,8-10H2,1H3
InChIKeyVRFCKJFHVVDGNP-UHFFFAOYSA-N
XLogP3.12
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

N-methyl-N-(pyridin-4-ylmethyl)-5-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)pyrimidin-2-amine
CID 71576964
US9670193, 14 N-methyl-N-(2-(pyridin-4-yl)ethyl)-5-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)pyrimidin-2-amine
CID 71577112
US9670193, 17 N-methyl-N-((2-methylpyridin-4-yl)methyl)-5-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)pyrimidin-2-amine
CID 71577115
N-Ethyl-N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]pyrrolidin-3-YL}acetamide
CID 56865162
N-[1-(3-Isopropyl-1,2,4-oxadiazol-5-YL)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56870318
3-[1-(4-Methylpyrimidin-2-yl)piperidin-3-yl]-5-propan-2-yl-1,2,4-oxadiazole
CID 72130925
5-Ethyl-3-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]-1,2,4-oxadiazole
CID 72130927
5-Ethyl-3-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole
CID 72136108
5-Propan-2-yl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole
CID 72149620
6-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrimidin-4-amine
CID 72869158
3-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]-5-methyl-1,2,4-oxadiazole
CID 95824258
1-[2-(1-pyrimidin-2-ylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110241570

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole (CID 56861431) is 5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole is Cc1nc(CC2CCN(c3nccc(CCC(F)(F)F)n3)CC2)no1.
What is the InChIKey of 5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is VRFCKJFHVVDGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-11-21-14(23-25-11)10-12-4-8-24(9-5-12)15-20-7-3-13(22-15)2-6-16(17,18)19/h3,7,12H,2,4-6,8-10H2,1H3.
What are the key properties of 5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole?
5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 355.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56861431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).