3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole

C16H19F3N2O — CID 89012480

IUPAC3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
SMILESCC1CCN(C2=NOC(c3ccccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C16H19F3N2O/c1-11-6-8-21(9-7-11)15-10-14(22-20-15)12-4-2-3-5-13(12)16(17,18)19/h2-5,11,14H,6-10H2,1H3
InChIKeyCXBPEHWRKYTNMJ-UHFFFAOYSA-N
MW312.33 g/mol
LogP4.21
Rot. Bonds1

About 3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole

3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 89012480) has the molecular formula C16H19F3N2O and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID89012480
Molecular FormulaC16H19F3N2O
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
SMILESCC1CCN(C2=NOC(c3ccccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C16H19F3N2O/c1-11-6-8-21(9-7-11)15-10-14(22-20-15)12-4-2-3-5-13(12)16(17,18)19/h2-5,11,14H,6-10H2,1H3
InChIKeyCXBPEHWRKYTNMJ-UHFFFAOYSA-N
XLogP4.21
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole (CID 89012480) is 3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole is CC1CCN(C2=NOC(c3ccccc3C(F)(F)F)C2)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is CXBPEHWRKYTNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-11-6-8-21(9-7-11)15-10-14(22-20-15)12-4-2-3-5-13(12)16(17,18)19/h2-5,11,14H,6-10H2,1H3.
What are the key properties of 3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 312.33 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 89012480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).