[1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate

C19H22F9N5O3 — CID 87058249

IUPAC[1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H]1COCCN1C[C@H]1CNCCN1c1ncc(C(OC(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C19H22F9N5O3/c1-11-10-35-5-4-32(11)9-13-8-29-2-3-33(13)15-30-6-12(7-31-15)16(18(23,24)25,19(26,27)28)36-14(34)17(20,21)22/h6-7,11,13,29H,2-5,8-10H2,1H3/t11-,13-/m1/s1
InChIKeyIUVJLOTYSCIWFD-DGCLKSJQSA-N
MW539.40 g/mol
LogP2.40
Rot. Bonds5

About [1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate

[1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87058249) has the molecular formula C19H22F9N5O3 and a molecular weight of 539.40 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate
PubChem CID87058249
Molecular FormulaC19H22F9N5O3
Molecular Weight539.40 g/mol
Exact Mass539.16
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H]1COCCN1C[C@H]1CNCCN1c1ncc(C(OC(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C19H22F9N5O3/c1-11-10-35-5-4-32(11)9-13-8-29-2-3-33(13)15-30-6-12(7-31-15)16(18(23,24)25,19(26,27)28)36-14(34)17(20,21)22/h6-7,11,13,29H,2-5,8-10H2,1H3/t11-,13-/m1/s1
InChIKeyIUVJLOTYSCIWFD-DGCLKSJQSA-N
XLogP2.40
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate (CID 87058249) is [1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate is C[C@@H]1COCCN1C[C@H]1CNCCN1c1ncc(C(OC(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is IUVJLOTYSCIWFD-DGCLKSJQSA-N. The full InChI is InChI=1S/C19H22F9N5O3/c1-11-10-35-5-4-32(11)9-13-8-29-2-3-33(13)15-30-6-12(7-31-15)16(18(23,24)25,19(26,27)28)36-14(34)17(20,21)22/h6-7,11,13,29H,2-5,8-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate?
[1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 539.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87058249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).