1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one

C18H25F3N4O2 — CID 126943675

IUPAC1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one
SMILESCN1CCCCC(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1=O
InChIInChI=1S/C18H25F3N4O2/c1-23-7-3-2-4-14(17(23)27)24-8-5-13(6-9-24)11-25-12-22-15(10-16(25)26)18(19,20)21/h10,12-14H,2-9,11H2,1H3
InChIKeyFPYPDEIAUFXBKZ-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.99
Rot. Bonds3

About 1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one

1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one (PubChem CID 126943675) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one
PubChem CID126943675
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one
SMILESCN1CCCCC(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1=O
InChIInChI=1S/C18H25F3N4O2/c1-23-7-3-2-4-14(17(23)27)24-8-5-13(6-9-24)11-25-12-22-15(10-16(25)26)18(19,20)21/h10,12-14H,2-9,11H2,1H3
InChIKeyFPYPDEIAUFXBKZ-UHFFFAOYSA-N
XLogP1.99
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-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 1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one?
The IUPAC name of 1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one (CID 126943675) is 1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one?
The canonical SMILES for 1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one is CN1CCCCC(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1=O.
What is the InChIKey of 1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one?
The InChIKey is FPYPDEIAUFXBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-23-7-3-2-4-14(17(23)27)24-8-5-13(6-9-24)11-25-12-22-15(10-16(25)26)18(19,20)21/h10,12-14H,2-9,11H2,1H3.
What are the key properties of 1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one?
1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one has a molecular weight of 386.42 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 126943675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).