1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one

C17H16F3N3O2 — CID 155808383

IUPAC1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one
SMILESO=C1CCN(c2nc(CO)ncc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)12-3-1-11(2-4-12)14-9-21-15(10-24)22-16(14)23-7-5-13(25)6-8-23/h1-4,9,24H,5-8,10H2
InChIKeyHAXQITDUHFOAMF-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.82
Rot. Bonds3

About 1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one

1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one (PubChem CID 155808383) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one
PubChem CID155808383
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one
SMILESO=C1CCN(c2nc(CO)ncc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)12-3-1-11(2-4-12)14-9-21-15(10-24)22-16(14)23-7-5-13(25)6-8-23/h1-4,9,24H,5-8,10H2
InChIKeyHAXQITDUHFOAMF-UHFFFAOYSA-N
XLogP2.82
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one?
The IUPAC name of 1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one (CID 155808383) is 1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one is O=C1CCN(c2nc(CO)ncc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one?
The InChIKey is HAXQITDUHFOAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-17(19,20)12-3-1-11(2-4-12)14-9-21-15(10-24)22-16(14)23-7-5-13(25)6-8-23/h1-4,9,24H,5-8,10H2.
What are the key properties of 1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one?
1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one has a molecular weight of 351.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one is sourced from PubChem (CID 155808383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).