4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one

C18H24F6N6O2 — CID 86670414

IUPAC4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C18H24F6N6O2/c1-15(2)13(31)26-4-5-29(15)10-12-9-25-3-6-30(12)14-27-7-11(8-28-14)16(32,17(19,20)21)18(22,23)24/h7-8,12,25,32H,3-6,9-10H2,1-2H3,(H,26,31)/t12-/m1/s1
InChIKeyOXXDVJFXHSWQIU-GFCCVEGCSA-N
MW470.42 g/mol
LogP0.78
Rot. Bonds4

About 4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one

4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 86670414) has the molecular formula C18H24F6N6O2 and a molecular weight of 470.42 g/mol. Its IUPAC name is 4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one
PubChem CID86670414
Molecular FormulaC18H24F6N6O2
Molecular Weight470.42 g/mol
Exact Mass470.19
IUPAC Name4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C18H24F6N6O2/c1-15(2)13(31)26-4-5-29(15)10-12-9-25-3-6-30(12)14-27-7-11(8-28-14)16(32,17(19,20)21)18(22,23)24/h7-8,12,25,32H,3-6,9-10H2,1-2H3,(H,26,31)/t12-/m1/s1
InChIKeyOXXDVJFXHSWQIU-GFCCVEGCSA-N
XLogP0.78
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one (CID 86670414) is 4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of 4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is OXXDVJFXHSWQIU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24F6N6O2/c1-15(2)13(31)26-4-5-29(15)10-12-9-25-3-6-30(12)14-27-7-11(8-28-14)16(32,17(19,20)21)18(22,23)24/h7-8,12,25,32H,3-6,9-10H2,1-2H3,(H,26,31)/t12-/m1/s1.
What are the key properties of 4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 470.42 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 86670414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).