6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one

C16H24F3N3O2 — CID 126942422

IUPAC6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CC(O)C(F)(F)F)CC2)cn1
InChIInChI=1S/C16H24F3N3O2/c1-11(2)13-7-15(24)22(10-20-13)8-12-3-5-21(6-4-12)9-14(23)16(17,18)19/h7,10-12,14,23H,3-6,8-9H2,1-2H3
InChIKeyNEYQLHMXKIPITP-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.00
Rot. Bonds5

About 6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126942422) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126942422
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CC(O)C(F)(F)F)CC2)cn1
InChIInChI=1S/C16H24F3N3O2/c1-11(2)13-7-15(24)22(10-20-13)8-12-3-5-21(6-4-12)9-14(23)16(17,18)19/h7,10-12,14,23H,3-6,8-9H2,1-2H3
InChIKeyNEYQLHMXKIPITP-UHFFFAOYSA-N
XLogP2.00
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126942422) is 6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(CC(O)C(F)(F)F)CC2)cn1.
What is the InChIKey of 6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is NEYQLHMXKIPITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-11(2)13-7-15(24)22(10-20-13)8-12-3-5-21(6-4-12)9-14(23)16(17,18)19/h7,10-12,14,23H,3-6,8-9H2,1-2H3.
What are the key properties of 6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 347.38 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126942422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).