[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate

C21H26F3N5O4 — CID 175528523

IUPAC[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)C1CN(c2ncc(C(C)(C)O)cn2)CCN1C(=O)Oc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N5O4/c1-12(2)16-11-28(18-26-8-13(9-27-18)20(3,4)32)5-6-29(16)19(31)33-14-7-15(21(22,23)24)17(30)25-10-14/h7-10,12,16,32H,5-6,11H2,1-4H3,(H,25,30)
InChIKeyXCYDHRNXZDPSPK-UHFFFAOYSA-N
MW469.46 g/mol
LogP2.76
Rot. Bonds4

About [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate

[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate (PubChem CID 175528523) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate
PubChem CID175528523
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)C1CN(c2ncc(C(C)(C)O)cn2)CCN1C(=O)Oc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N5O4/c1-12(2)16-11-28(18-26-8-13(9-27-18)20(3,4)32)5-6-29(16)19(31)33-14-7-15(21(22,23)24)17(30)25-10-14/h7-10,12,16,32H,5-6,11H2,1-4H3,(H,25,30)
InChIKeyXCYDHRNXZDPSPK-UHFFFAOYSA-N
XLogP2.76
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate 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 [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate (CID 175528523) is [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate is CC(C)C1CN(c2ncc(C(C)(C)O)cn2)CCN1C(=O)Oc1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is XCYDHRNXZDPSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O4/c1-12(2)16-11-28(18-26-8-13(9-27-18)20(3,4)32)5-6-29(16)19(31)33-14-7-15(21(22,23)24)17(30)25-10-14/h7-10,12,16,32H,5-6,11H2,1-4H3,(H,25,30).
What are the key properties of [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate?
[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 469.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 175528523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).