1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one

C21H22F3N5O3 — CID 66748248

IUPAC1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one
SMILESO=C(CN1C(=O)CCc2ccccc21)N1CCN(c2cc(OCC(F)(F)F)ncn2)CC1
InChIInChI=1S/C21H22F3N5O3/c22-21(23,24)13-32-18-11-17(25-14-26-18)27-7-9-28(10-8-27)20(31)12-29-16-4-2-1-3-15(16)5-6-19(29)30/h1-4,11,14H,5-10,12-13H2
InChIKeyRGEZWWBMPKFRGX-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.05
Rot. Bonds5

About 1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one

1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one (PubChem CID 66748248) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one
PubChem CID66748248
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one
SMILESO=C(CN1C(=O)CCc2ccccc21)N1CCN(c2cc(OCC(F)(F)F)ncn2)CC1
InChIInChI=1S/C21H22F3N5O3/c22-21(23,24)13-32-18-11-17(25-14-26-18)27-7-9-28(10-8-27)20(31)12-29-16-4-2-1-3-15(16)5-6-19(29)30/h1-4,11,14H,5-10,12-13H2
InChIKeyRGEZWWBMPKFRGX-UHFFFAOYSA-N
XLogP2.05
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-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-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one (CID 66748248) is 1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one is O=C(CN1C(=O)CCc2ccccc21)N1CCN(c2cc(OCC(F)(F)F)ncn2)CC1.
What is the InChIKey of 1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one?
The InChIKey is RGEZWWBMPKFRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c22-21(23,24)13-32-18-11-17(25-14-26-18)27-7-9-28(10-8-27)20(31)12-29-16-4-2-1-3-15(16)5-6-19(29)30/h1-4,11,14H,5-10,12-13H2.
What are the key properties of 1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one?
1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one has a molecular weight of 449.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 66748248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).