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

C19H29F3N4O — CID 126943535

IUPAC3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CCN2CCCCCC2)CC1
InChIInChI=1S/C19H29F3N4O/c20-19(21,22)17-13-18(27)26(15-23-17)14-16-5-9-25(10-6-16)12-11-24-7-3-1-2-4-8-24/h13,15-16H,1-12,14H2
InChIKeyLAZJNYPVRACPNT-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.85
Rot. Bonds5

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

3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943535) has the molecular formula C19H29F3N4O and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943535
Molecular FormulaC19H29F3N4O
Molecular Weight386.46 g/mol
Exact Mass386.23
IUPAC Name3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CCN2CCCCCC2)CC1
InChIInChI=1S/C19H29F3N4O/c20-19(21,22)17-13-18(27)26(15-23-17)14-16-5-9-25(10-6-16)12-11-24-7-3-1-2-4-8-24/h13,15-16H,1-12,14H2
InChIKeyLAZJNYPVRACPNT-UHFFFAOYSA-N
XLogP2.85
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-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-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943535) is 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(CCN2CCCCCC2)CC1.
What is the InChIKey of 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is LAZJNYPVRACPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O/c20-19(21,22)17-13-18(27)26(15-23-17)14-16-5-9-25(10-6-16)12-11-24-7-3-1-2-4-8-24/h13,15-16H,1-12,14H2.
What are the key properties of 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 386.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).