3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one

C14H20F3N3O — CID 126943476

IUPAC3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(C)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C14H20F3N3O/c1-10(2)19-5-3-11(4-6-19)8-20-9-18-12(7-13(20)21)14(15,16)17/h7,9-11H,3-6,8H2,1-2H3
InChIKeyQNHLGISYGZAETO-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.38
Rot. Bonds3

About 3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943476) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943476
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(C)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C14H20F3N3O/c1-10(2)19-5-3-11(4-6-19)8-20-9-18-12(7-13(20)21)14(15,16)17/h7,9-11H,3-6,8H2,1-2H3
InChIKeyQNHLGISYGZAETO-UHFFFAOYSA-N
XLogP2.38
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943476) is 3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is CC(C)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is QNHLGISYGZAETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-10(2)19-5-3-11(4-6-19)8-20-9-18-12(7-13(20)21)14(15,16)17/h7,9-11H,3-6,8H2,1-2H3.
What are the key properties of 3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 303.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).