3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

C15H22F3N3O2 — CID 134160470

IUPAC3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1ncnc(OCC2CCN(CC(O)C(F)(F)F)CC2)c1C
InChIInChI=1S/C15H22F3N3O2/c1-10-11(2)19-9-20-14(10)23-8-12-3-5-21(6-4-12)7-13(22)15(16,17)18/h9,12-13,22H,3-8H2,1-2H3
InChIKeyYQTSUHPWQSVRGI-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.11
Rot. Bonds5

About 3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 134160470) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID134160470
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1ncnc(OCC2CCN(CC(O)C(F)(F)F)CC2)c1C
InChIInChI=1S/C15H22F3N3O2/c1-10-11(2)19-9-20-14(10)23-8-12-3-5-21(6-4-12)7-13(22)15(16,17)18/h9,12-13,22H,3-8H2,1-2H3
InChIKeyYQTSUHPWQSVRGI-UHFFFAOYSA-N
XLogP2.11
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 134160470) is 3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is Cc1ncnc(OCC2CCN(CC(O)C(F)(F)F)CC2)c1C.
What is the InChIKey of 3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is YQTSUHPWQSVRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-10-11(2)19-9-20-14(10)23-8-12-3-5-21(6-4-12)7-13(22)15(16,17)18/h9,12-13,22H,3-8H2,1-2H3.
What are the key properties of 3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 333.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 134160470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).