3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one

C15H21F3N4O — CID 47081009

IUPAC3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H21F3N4O/c1-10(2)9-13(23)22-7-4-11(5-8-22)20-14-19-6-3-12(21-14)15(16,17)18/h3,6,10-11H,4-5,7-9H2,1-2H3,(H,19,20,21)
InChIKeyBFAKZCZBRMLLND-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.94
Rot. Bonds4

About 3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one

3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one (PubChem CID 47081009) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one
PubChem CID47081009
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H21F3N4O/c1-10(2)9-13(23)22-7-4-11(5-8-22)20-14-19-6-3-12(21-14)15(16,17)18/h3,6,10-11H,4-5,7-9H2,1-2H3,(H,19,20,21)
InChIKeyBFAKZCZBRMLLND-UHFFFAOYSA-N
XLogP2.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one (CID 47081009) is 3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one?
The InChIKey is BFAKZCZBRMLLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-10(2)9-13(23)22-7-4-11(5-8-22)20-14-19-6-3-12(21-14)15(16,17)18/h3,6,10-11H,4-5,7-9H2,1-2H3,(H,19,20,21).
What are the key properties of 3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one?
3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 330.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 47081009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).