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

C21H22F3N5O3 — CID 66747732

IUPAC2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(CN1CCc2ccccc2C1=O)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)19(30)12-29-6-5-15-3-1-2-4-16(15)20(29)31/h1-4,11,14H,5-10,12-13H2
InChIKeyPJBZJSKPUSHWHH-UHFFFAOYSA-N
MW449.43 g/mol
LogP1.76
Rot. Bonds5

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

2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 66747732) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID66747732
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(CN1CCc2ccccc2C1=O)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)19(30)12-29-6-5-15-3-1-2-4-16(15)20(29)31/h1-4,11,14H,5-10,12-13H2
InChIKeyPJBZJSKPUSHWHH-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one (CID 66747732) is 2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one is O=C(CN1CCc2ccccc2C1=O)N1CCN(c2cc(OCC(F)(F)F)ncn2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is PJBZJSKPUSHWHH-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)19(30)12-29-6-5-15-3-1-2-4-16(15)20(29)31/h1-4,11,14H,5-10,12-13H2.
What are the key properties of 2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 449.43 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 66747732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).