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

C18H27F3N6O2 — CID 152976037

IUPAC3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C[C@H]1CNCCN1c1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C18H27F3N6O2/c1-16(2)14(28)23-5-6-26(16)11-13-10-22-4-7-27(13)15-24-8-12(9-25-15)17(3,29)18(19,20)21/h8-9,13,22,29H,4-7,10-11H2,1-3H3,(H,23,28)/t13-,17?/m1/s1
InChIKeyUTKWRCVSNSDQAU-FWJOYPJLSA-N
MW416.45 g/mol
LogP0.23
Rot. Bonds4

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

3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one (PubChem CID 152976037) has the molecular formula C18H27F3N6O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one
PubChem CID152976037
Molecular FormulaC18H27F3N6O2
Molecular Weight416.45 g/mol
Exact Mass416.21
IUPAC Name3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C[C@H]1CNCCN1c1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C18H27F3N6O2/c1-16(2)14(28)23-5-6-26(16)11-13-10-22-4-7-27(13)15-24-8-12(9-25-15)17(3,29)18(19,20)21/h8-9,13,22,29H,4-7,10-11H2,1-3H3,(H,23,28)/t13-,17?/m1/s1
InChIKeyUTKWRCVSNSDQAU-FWJOYPJLSA-N
XLogP0.23
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-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 123243163
1,1,1,3,3,3-hexafluoro-2-[2-[2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-ol
CID 87058309
9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 123723768
4-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-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 87058315
1,1,1,3,3,3-hexafluoro-2-[2-[2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 87058308
1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 87058337
9-[[(2R)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 86670354
3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 66583193
2-(2-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine;hydrochloride
CID 175390349
2-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;hydrochloride
CID 167442340
1-(5-fluoropyrimidin-2-yl)piperazine-2-carbaldehyde
CID 22107040
4-[2-(tert-butylamino)ethyl]-3,3-dimethylpiperazin-2-one
CID 107446479

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one (CID 152976037) is 3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one is CC1(C)C(=O)NCCN1C[C@H]1CNCCN1c1ncc(C(C)(O)C(F)(F)F)cn1.
What is the InChIKey of 3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one?
The InChIKey is UTKWRCVSNSDQAU-FWJOYPJLSA-N. The full InChI is InChI=1S/C18H27F3N6O2/c1-16(2)14(28)23-5-6-26(16)11-13-10-22-4-7-27(13)15-24-8-12(9-25-15)17(3,29)18(19,20)21/h8-9,13,22,29H,4-7,10-11H2,1-3H3,(H,23,28)/t13-,17?/m1/s1.
What are the key properties of 3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one?
3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one has a molecular weight of 416.45 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[[(2R)-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 152976037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).