3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole

C16H19F3N6O — CID 165395327

IUPAC3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESC[C@H]1CCN1c1nc(-c2noc(C3CCNCC3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N6O/c1-9-4-7-25(9)15-21-11(8-12(22-15)16(17,18)19)13-23-14(26-24-13)10-2-5-20-6-3-10/h8-10,20H,2-7H2,1H3/t9-/m0/s1
InChIKeyJZKORVPHOZLLMT-VIFPVBQESA-N
MW368.36 g/mol
LogP2.61
Rot. Bonds3

About 3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole

3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole (PubChem CID 165395327) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
PubChem CID165395327
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESC[C@H]1CCN1c1nc(-c2noc(C3CCNCC3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N6O/c1-9-4-7-25(9)15-21-11(8-12(22-15)16(17,18)19)13-23-14(26-24-13)10-2-5-20-6-3-10/h8-10,20H,2-7H2,1H3/t9-/m0/s1
InChIKeyJZKORVPHOZLLMT-VIFPVBQESA-N
XLogP2.61
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-isopropyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-4-piperidinecarboxamide
CID 72866688
3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 165395294
2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 165395301
2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
CID 165395304
Tert-butyl 4-[3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 165395308
3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 165395310
3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 165395314
tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 165395328
[1-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone
CID 165395329
2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
CID 165395330
1-isopropyl-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-piperidinecarboxamide
CID 72848678
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-1-carboxamide
CID 121499674

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole (CID 165395327) is 3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole is C[C@H]1CCN1c1nc(-c2noc(C3CCNCC3)n2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The InChIKey is JZKORVPHOZLLMT-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19F3N6O/c1-9-4-7-25(9)15-21-11(8-12(22-15)16(17,18)19)13-23-14(26-24-13)10-2-5-20-6-3-10/h8-10,20H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of 3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole has a molecular weight of 368.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 165395327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).