1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one

C18H18F3N3O — CID 56767373

IUPAC1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one
SMILESCCc1cc(N2CCC(=O)CC2)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N3O/c1-2-14-11-16(24-9-7-15(25)8-10-24)23-17(22-14)12-3-5-13(6-4-12)18(19,20)21/h3-6,11H,2,7-10H2,1H3
InChIKeyAJWGLYDQCZEOHW-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.89
Rot. Bonds3

About 1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one

1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one (PubChem CID 56767373) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one
PubChem CID56767373
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one
SMILESCCc1cc(N2CCC(=O)CC2)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N3O/c1-2-14-11-16(24-9-7-15(25)8-10-24)23-17(22-14)12-3-5-13(6-4-12)18(19,20)21/h3-6,11H,2,7-10H2,1H3
InChIKeyAJWGLYDQCZEOHW-UHFFFAOYSA-N
XLogP3.89
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one?
The IUPAC name of 1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one (CID 56767373) is 1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one.
What is the SMILES notation for 1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one?
The canonical SMILES for 1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one is CCc1cc(N2CCC(=O)CC2)nc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one?
The InChIKey is AJWGLYDQCZEOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c1-2-14-11-16(24-9-7-15(25)8-10-24)23-17(22-14)12-3-5-13(6-4-12)18(19,20)21/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one?
1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one has a molecular weight of 349.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one is sourced from PubChem (CID 56767373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).