5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole

C18H22F3N3O — CID 95722364

IUPAC5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CN2CCC[C@H](CCc3ccccc3C(F)(F)F)C2)no1
InChIInChI=1S/C18H22F3N3O/c1-13-22-17(23-25-13)12-24-10-4-5-14(11-24)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-12H2,1H3/t14-/m1/s1
InChIKeyNKYWUHALMOILCS-CQSZACIVSA-N
MW353.39 g/mol
LogP4.24
Rot. Bonds5

About 5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole

5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 95722364) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is 5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID95722364
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CN2CCC[C@H](CCc3ccccc3C(F)(F)F)C2)no1
InChIInChI=1S/C18H22F3N3O/c1-13-22-17(23-25-13)12-24-10-4-5-14(11-24)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-12H2,1H3/t14-/m1/s1
InChIKeyNKYWUHALMOILCS-CQSZACIVSA-N
XLogP4.24
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

4-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyridine
CID 95545419
3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine
CID 95558692
N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 95553794
N-methyl-N-propan-2-yl-2-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetamide
CID 56915391
N-methyl-2-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetamide
CID 95714450
N-methyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]furan-2-carboxamide
CID 95708474
N-methyl-1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]methanamine
CID 61205541
2-methyl-N-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 63847441
N-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]methyl]ethanamine
CID 55256456
N-ethyl-3-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propanamide
CID 95720669
5-methyl-3-[[(3S)-3-[(6-pyrrolidin-1-ylpyridazin-3-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95847144
(3-ethyl-1,2-oxazol-5-yl)-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 56879117

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 95722364) is 5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole is Cc1nc(CN2CCC[C@H](CCc3ccccc3C(F)(F)F)C2)no1.
What is the InChIKey of 5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is NKYWUHALMOILCS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-13-22-17(23-25-13)12-24-10-4-5-14(11-24)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-12H2,1H3/t14-/m1/s1.
What are the key properties of 5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 353.39 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95722364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).