5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole

C12H12F3N5O — CID 97074164

IUPAC5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1nc([C@@H]2CCCN2c2nccc(C(F)(F)F)n2)no1
InChIInChI=1S/C12H12F3N5O/c1-7-17-10(19-21-7)8-3-2-6-20(8)11-16-5-4-9(18-11)12(13,14)15/h4-5,8H,2-3,6H2,1H3/t8-/m0/s1
InChIKeyGNFFRMVOAFZTQS-QMMMGPOBSA-N
MW299.26 g/mol
LogP2.53
Rot. Bonds2

About 5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole

5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 97074164) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID97074164
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1nc([C@@H]2CCCN2c2nccc(C(F)(F)F)n2)no1
InChIInChI=1S/C12H12F3N5O/c1-7-17-10(19-21-7)8-3-2-6-20(8)11-16-5-4-9(18-11)12(13,14)15/h4-5,8H,2-3,6H2,1H3/t8-/m0/s1
InChIKeyGNFFRMVOAFZTQS-QMMMGPOBSA-N
XLogP2.53
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 97074164) is 5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole is Cc1nc([C@@H]2CCCN2c2nccc(C(F)(F)F)n2)no1.
What is the InChIKey of 5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is GNFFRMVOAFZTQS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12F3N5O/c1-7-17-10(19-21-7)8-3-2-6-20(8)11-16-5-4-9(18-11)12(13,14)15/h4-5,8H,2-3,6H2,1H3/t8-/m0/s1.
What are the key properties of 5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 299.26 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 97074164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).