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-ol;2,2,2-trifluoroacetic acid

C19H24F9N5O4 — CID 87058306

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1COCCN1C[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23F6N5O2.C2HF3O2/c1-11-10-30-5-4-27(11)9-13-8-24-2-3-28(13)14-25-6-12(7-26-14)15(29,16(18,19)20)17(21,22)23;3-2(4,5)1(6)7/h6-7,11,13,24,29H,2-5,8-10H2,1H3;(H,6,7)/t11-,13-;/m1./s1
InChIKeyNVSRAOLZMYQIOV-LOCPCMAASA-N
MW557.41 g/mol
LogP1.92
Rot. Bonds4

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-ol;2,2,2-trifluoroacetic acid

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-ol;2,2,2-trifluoroacetic acid (PubChem CID 87058306) has the molecular formula C19H24F9N5O4 and a molecular weight of 557.41 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-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID87058306
Molecular FormulaC19H24F9N5O4
Molecular Weight557.41 g/mol
Exact Mass557.17
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-[(2R)-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1COCCN1C[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23F6N5O2.C2HF3O2/c1-11-10-30-5-4-27(11)9-13-8-24-2-3-28(13)14-25-6-12(7-26-14)15(29,16(18,19)20)17(21,22)23;3-2(4,5)1(6)7/h6-7,11,13,24,29H,2-5,8-10H2,1H3;(H,6,7)/t11-,13-;/m1./s1
InChIKeyNVSRAOLZMYQIOV-LOCPCMAASA-N
XLogP1.92
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.41
LogP ≤ 51.92
H-Bond Donors ≤ 53
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-ol;2,2,2-trifluoroacetic acid 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-ol;2,2,2-trifluoroacetic acid?
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-ol;2,2,2-trifluoroacetic acid (CID 87058306) 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-ol;2,2,2-trifluoroacetic acid.
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-ol;2,2,2-trifluoroacetic acid?
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-ol;2,2,2-trifluoroacetic acid is C[C@@H]1COCCN1C[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.O=C(O)C(F)(F)F.
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-ol;2,2,2-trifluoroacetic acid?
The InChIKey is NVSRAOLZMYQIOV-LOCPCMAASA-N. The full InChI is InChI=1S/C17H23F6N5O2.C2HF3O2/c1-11-10-30-5-4-27(11)9-13-8-24-2-3-28(13)14-25-6-12(7-26-14)15(29,16(18,19)20)17(21,22)23;3-2(4,5)1(6)7/h6-7,11,13,24,29H,2-5,8-10H2,1H3;(H,6,7)/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-ol;2,2,2-trifluoroacetic acid?
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-ol;2,2,2-trifluoroacetic acid has a molecular weight of 557.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 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-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87058306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).