4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

C18H19F3N4O3 — CID 122267618

IUPAC4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
SMILESO=C(c1noc2c1CCCC2)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)14-7-8-22-17(23-14)27-11-4-3-9-25(10-11)16(26)15-12-5-1-2-6-13(12)28-24-15/h7-8,11H,1-6,9-10H2
InChIKeyTWHVDDOABZRHDM-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.05
Rot. Bonds3

About 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone (PubChem CID 122267618) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
PubChem CID122267618
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
SMILESO=C(c1noc2c1CCCC2)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)14-7-8-22-17(23-14)27-11-4-3-9-25(10-11)16(26)15-12-5-1-2-6-13(12)28-24-15/h7-8,11H,1-6,9-10H2
InChIKeyTWHVDDOABZRHDM-UHFFFAOYSA-N
XLogP3.05
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone (CID 122267618) is 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone is O=C(c1noc2c1CCCC2)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The InChIKey is TWHVDDOABZRHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c19-18(20,21)14-7-8-22-17(23-14)27-11-4-3-9-25(10-11)16(26)15-12-5-1-2-6-13(12)28-24-15/h7-8,11H,1-6,9-10H2.
What are the key properties of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone has a molecular weight of 396.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 122267618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).