1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

C20H27F3N4O3 — CID 55543843

IUPAC1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=C(CN1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1)N1CCCCCC1
InChIInChI=1S/C20H27F3N4O3/c21-20(22,23)16-6-5-9-27(19(16)30)15-18(29)26-12-10-24(11-13-26)14-17(28)25-7-3-1-2-4-8-25/h5-6,9H,1-4,7-8,10-15H2
InChIKeyUVBBWDCPXGHCAX-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.41
Rot. Bonds4

About 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 55543843) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID55543843
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Name1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=C(CN1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1)N1CCCCCC1
InChIInChI=1S/C20H27F3N4O3/c21-20(22,23)16-6-5-9-27(19(16)30)15-18(29)26-12-10-24(11-13-26)14-17(28)25-7-3-1-2-4-8-25/h5-6,9H,1-4,7-8,10-15H2
InChIKeyUVBBWDCPXGHCAX-UHFFFAOYSA-N
XLogP1.41
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-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-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (CID 55543843) is 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is O=C(CN1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1)N1CCCCCC1.
What is the InChIKey of 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is UVBBWDCPXGHCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O3/c21-20(22,23)16-6-5-9-27(19(16)30)15-18(29)26-12-10-24(11-13-26)14-17(28)25-7-3-1-2-4-8-25/h5-6,9H,1-4,7-8,10-15H2.
What are the key properties of 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 428.46 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 55543843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).