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)

C21H24F12N4O6 — CID 87058337

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC(c1cnc(N2CCNC[C@@H]2CC2CCOCC2)nc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H22F6N4O2.2C2HF3O2/c18-16(19,20)15(28,17(21,22)23)12-8-25-14(26-9-12)27-4-3-24-10-13(27)7-11-1-5-29-6-2-11;2*3-2(4,5)1(6)7/h8-9,11,13,24,28H,1-7,10H2;2*(H,6,7)/t13-;;/m0../s1
InChIKeyPTWHBNSHOSYUHE-GXKRWWSZSA-N
MW656.42 g/mol
LogP3.65
Rot. Bonds4

About 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)

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) (PubChem CID 87058337) has the molecular formula C21H24F12N4O6 and a molecular weight of 656.42 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID87058337
Molecular FormulaC21H24F12N4O6
Molecular Weight656.42 g/mol
Exact Mass656.15
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC(c1cnc(N2CCNC[C@@H]2CC2CCOCC2)nc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H22F6N4O2.2C2HF3O2/c18-16(19,20)15(28,17(21,22)23)12-8-25-14(26-9-12)27-4-3-24-10-13(27)7-11-1-5-29-6-2-11;2*3-2(4,5)1(6)7/h8-9,11,13,24,28H,1-7,10H2;2*(H,6,7)/t13-;;/m0../s1
InChIKeyPTWHBNSHOSYUHE-GXKRWWSZSA-N
XLogP3.65
TPSA145.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.42
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC(c1cnc(N2CCNC[C@@H]2CC2CCOCC2)nc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is PTWHBNSHOSYUHE-GXKRWWSZSA-N. The full InChI is InChI=1S/C17H22F6N4O2.2C2HF3O2/c18-16(19,20)15(28,17(21,22)23)12-8-25-14(26-9-12)27-4-3-24-10-13(27)7-11-1-5-29-6-2-11;2*3-2(4,5)1(6)7/h8-9,11,13,24,28H,1-7,10H2;2*(H,6,7)/t13-;;/m0../s1.
What are the key properties of 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)?
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) has a molecular weight of 656.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 4 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-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87058337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).