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

C14H16F3N5O2 — CID 164632281

IUPAC3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOCc1noc(CN2CC[C@H](c3nccc(C(F)(F)F)n3)C2)n1
InChIInChI=1S/C14H16F3N5O2/c1-23-8-11-20-12(24-21-11)7-22-5-3-9(6-22)13-18-4-2-10(19-13)14(15,16)17/h2,4,9H,3,5-8H2,1H3/t9-/m0/s1
InChIKeyKVWQNEPHTICURP-VIFPVBQESA-N
MW343.31 g/mol
LogP2.01
Rot. Bonds5

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

3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 164632281) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID164632281
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOCc1noc(CN2CC[C@H](c3nccc(C(F)(F)F)n3)C2)n1
InChIInChI=1S/C14H16F3N5O2/c1-23-8-11-20-12(24-21-11)7-22-5-3-9(6-22)13-18-4-2-10(19-13)14(15,16)17/h2,4,9H,3,5-8H2,1H3/t9-/m0/s1
InChIKeyKVWQNEPHTICURP-VIFPVBQESA-N
XLogP2.01
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 164632281) is 3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is COCc1noc(CN2CC[C@H](c3nccc(C(F)(F)F)n3)C2)n1.
What is the InChIKey of 3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is KVWQNEPHTICURP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16F3N5O2/c1-23-8-11-20-12(24-21-11)7-22-5-3-9(6-22)13-18-4-2-10(19-13)14(15,16)17/h2,4,9H,3,5-8H2,1H3/t9-/m0/s1.
What are the key properties of 3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 343.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[[(3S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 164632281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).