4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C20H25F6N7O5 — CID 154889426

IUPAC4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC(n3cc(CN4CCOCC4)nn3)CC2)nc1
InChIInChI=1S/C16H23N7O.2C2HF3O2/c1-4-17-16(18-5-1)22-6-2-15(3-7-22)23-13-14(19-20-23)12-21-8-10-24-11-9-21;2*3-2(4,5)1(6)7/h1,4-5,13,15H,2-3,6-12H2;2*(H,6,7)
InChIKeyFHYPZOMQNRRAJR-UHFFFAOYSA-N
MW557.45 g/mol
LogP2.01
Rot. Bonds4

About 4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889426) has the molecular formula C20H25F6N7O5 and a molecular weight of 557.45 g/mol. Its IUPAC name is 4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889426
Molecular FormulaC20H25F6N7O5
Molecular Weight557.45 g/mol
Exact Mass557.18
IUPAC Name4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC(n3cc(CN4CCOCC4)nn3)CC2)nc1
InChIInChI=1S/C16H23N7O.2C2HF3O2/c1-4-17-16(18-5-1)22-6-2-15(3-7-22)23-13-14(19-20-23)12-21-8-10-24-11-9-21;2*3-2(4,5)1(6)7/h1,4-5,13,15H,2-3,6-12H2;2*(H,6,7)
InChIKeyFHYPZOMQNRRAJR-UHFFFAOYSA-N
XLogP2.01
TPSA146.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate
CID 167413182
5-Methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744409
4-[4-[4-[[Cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154884544
2-[4-[4-(Piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
4-[4-[4-[(3-Methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154885372
4-[[1-[(1-Pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)
CID 154887175
(3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154888202
1-[[1-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154890358
[1-[[1-(6-Morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154890371
4-[[1-(1-Pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154891282
1-[[1-[1-(2-Methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154891473
3-(4-Piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid)
CID 155839492

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 154889426) is 4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC(n3cc(CN4CCOCC4)nn3)CC2)nc1.
What is the InChIKey of 4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FHYPZOMQNRRAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O.2C2HF3O2/c1-4-17-16(18-5-1)22-6-2-15(3-7-22)23-13-14(19-20-23)12-21-8-10-24-11-9-21;2*3-2(4,5)1(6)7/h1,4-5,13,15H,2-3,6-12H2;2*(H,6,7).
What are the key properties of 4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).