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

C14H17F3N6O — CID 95159043

IUPAC3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc([C@H](C)N2CCN(c3nccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C14H17F3N6O/c1-9(12-19-10(2)21-24-12)22-5-7-23(8-6-22)13-18-4-3-11(20-13)14(15,16)17/h3-4,9H,5-8H2,1-2H3/t9-/m0/s1
InChIKeyDPJPFSADUUIPSH-VIFPVBQESA-N
MW342.33 g/mol
LogP2.07
Rot. Bonds3

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

3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 95159043) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is 3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID95159043
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc([C@H](C)N2CCN(c3nccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C14H17F3N6O/c1-9(12-19-10(2)21-24-12)22-5-7-23(8-6-22)13-18-4-3-11(20-13)14(15,16)17/h3-4,9H,5-8H2,1-2H3/t9-/m0/s1
InChIKeyDPJPFSADUUIPSH-VIFPVBQESA-N
XLogP2.07
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole (CID 95159043) is 3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole is Cc1noc([C@H](C)N2CCN(c3nccc(C(F)(F)F)n3)CC2)n1.
What is the InChIKey of 3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is DPJPFSADUUIPSH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-9(12-19-10(2)21-24-12)22-5-7-23(8-6-22)13-18-4-3-11(20-13)14(15,16)17/h3-4,9H,5-8H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 342.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1S)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95159043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).