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

C20H25F6N7O5 — CID 154891282

IUPAC4-[[1-(1-pyrazin-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)cn1
InChIInChI=1S/C16H23N7O.2C2HF3O2/c1-5-22(16-11-17-3-4-18-16)6-2-15(1)23-13-14(19-20-23)12-21-7-9-24-10-8-21;2*3-2(4,5)1(6)7/h3-4,11,13,15H,1-2,5-10,12H2;2*(H,6,7)
InChIKeySWZOOHVFNQYNCF-UHFFFAOYSA-N
MW557.45 g/mol
LogP2.01
Rot. Bonds4

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

4-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891282) has the molecular formula C20H25F6N7O5 and a molecular weight of 557.45 g/mol. Its IUPAC name is 4-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891282
Molecular FormulaC20H25F6N7O5
Molecular Weight557.45 g/mol
Exact Mass557.18
IUPAC Name4-[[1-(1-pyrazin-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)cn1
InChIInChI=1S/C16H23N7O.2C2HF3O2/c1-5-22(16-11-17-3-4-18-16)6-2-15(1)23-13-14(19-20-23)12-21-7-9-24-10-8-21;2*3-2(4,5)1(6)7/h3-4,11,13,15H,1-2,5-10,12H2;2*(H,6,7)
InChIKeySWZOOHVFNQYNCF-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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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 154891282) is 4-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[1-(1-pyrazin-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)cn1.
What is the InChIKey of 4-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SWZOOHVFNQYNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O.2C2HF3O2/c1-5-22(16-11-17-3-4-18-16)6-2-15(1)23-13-14(19-20-23)12-21-7-9-24-10-8-21;2*3-2(4,5)1(6)7/h3-4,11,13,15H,1-2,5-10,12H2;2*(H,6,7).
What are the key properties of 4-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[1-(1-pyrazin-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-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).