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

C16H18ClF3N6O — CID 165395314

IUPAC3-[5-chloro-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)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C16H18ClF3N6O/c1-8-4-7-26(8)15-22-11(10(17)12(23-15)16(18,19)20)13-24-14(27-25-13)9-2-5-21-6-3-9/h8-9,21H,2-7H2,1H3/t8-/m0/s1
InChIKeyHCLCPUZXUMKRMH-QMMMGPOBSA-N
MW402.81 g/mol
LogP3.26
Rot. Bonds3

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

3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole (PubChem CID 165395314) has the molecular formula C16H18ClF3N6O and a molecular weight of 402.81 g/mol. Its IUPAC name is 3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
PubChem CID165395314
Molecular FormulaC16H18ClF3N6O
Molecular Weight402.81 g/mol
Exact Mass402.12
IUPAC Name3-[5-chloro-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)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C16H18ClF3N6O/c1-8-4-7-26(8)15-22-11(10(17)12(23-15)16(18,19)20)13-24-14(27-25-13)9-2-5-21-6-3-9/h8-9,21H,2-7H2,1H3/t8-/m0/s1
InChIKeyHCLCPUZXUMKRMH-QMMMGPOBSA-N
XLogP3.26
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 165395286
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-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 165395302
2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
CID 165395306
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
2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 165395311
3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 165395315
5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole
CID 165395316
[1-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone
CID 165395320
3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 165395322
3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 165395327
tert-butyl 4-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 172748091

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole (CID 165395314) is 3-[5-chloro-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-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-chloro-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)c(Cl)c(C(F)(F)F)n1.
What is the InChIKey of 3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The InChIKey is HCLCPUZXUMKRMH-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H18ClF3N6O/c1-8-4-7-26(8)15-22-11(10(17)12(23-15)16(18,19)20)13-24-14(27-25-13)9-2-5-21-6-3-9/h8-9,21H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of 3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole has a molecular weight of 402.81 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 165395314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).