2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole

C16H18F3N5O — CID 97406076

IUPAC2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole
SMILESFC(F)(F)c1cc(N2Cc3nc(CN4CCCCC4)oc3C2)ncn1
InChIInChI=1S/C16H18F3N5O/c17-16(18,19)13-6-14(21-10-20-13)24-7-11-12(8-24)25-15(22-11)9-23-4-2-1-3-5-23/h6,10H,1-5,7-9H2
InChIKeyONXVPYKZBHZZGV-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.99
Rot. Bonds3

About 2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole

2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole (PubChem CID 97406076) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole
PubChem CID97406076
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole
SMILESFC(F)(F)c1cc(N2Cc3nc(CN4CCCCC4)oc3C2)ncn1
InChIInChI=1S/C16H18F3N5O/c17-16(18,19)13-6-14(21-10-20-13)24-7-11-12(8-24)25-15(22-11)9-23-4-2-1-3-5-23/h6,10H,1-5,7-9H2
InChIKeyONXVPYKZBHZZGV-UHFFFAOYSA-N
XLogP2.99
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole?
The IUPAC name of 2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole (CID 97406076) is 2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole.
What is the SMILES notation for 2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole?
The canonical SMILES for 2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole is FC(F)(F)c1cc(N2Cc3nc(CN4CCCCC4)oc3C2)ncn1.
What is the InChIKey of 2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole?
The InChIKey is ONXVPYKZBHZZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c17-16(18,19)13-6-14(21-10-20-13)24-7-11-12(8-24)25-15(22-11)9-23-4-2-1-3-5-23/h6,10H,1-5,7-9H2.
What are the key properties of 2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole?
2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole has a molecular weight of 353.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole is sourced from PubChem (CID 97406076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).