4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O5 — CID 154889854

IUPAC4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESC1CCc2c(CN3CCCC(CN4CCOCC4)C3)n[nH]c2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O.2C2HF3O2/c1-2-6-17-16(5-1)18(20-19-17)14-22-7-3-4-15(13-22)12-21-8-10-23-11-9-21;2*3-2(4,5)1(6)7/h15H,1-14H2,(H,19,20);2*(H,6,7)
InChIKeyCXSWKVSFBXSQTD-UHFFFAOYSA-N
MW546.51 g/mol
LogP3.10
Rot. Bonds4

About 4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889854) has the molecular formula C22H32F6N4O5 and a molecular weight of 546.51 g/mol. Its IUPAC name is 4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889854
Molecular FormulaC22H32F6N4O5
Molecular Weight546.51 g/mol
Exact Mass546.23
IUPAC Name4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESC1CCc2c(CN3CCCC(CN4CCOCC4)C3)n[nH]c2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O.2C2HF3O2/c1-2-6-17-16(5-1)18(20-19-17)14-22-7-3-4-15(13-22)12-21-8-10-23-11-9-21;2*3-2(4,5)1(6)7/h15H,1-14H2,(H,19,20);2*(H,6,7)
InChIKeyCXSWKVSFBXSQTD-UHFFFAOYSA-N
XLogP3.10
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 154889854) is 4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is C1CCc2c(CN3CCCC(CN4CCOCC4)C3)n[nH]c2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CXSWKVSFBXSQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.2C2HF3O2/c1-2-6-17-16(5-1)18(20-19-17)14-22-7-3-4-15(13-22)12-21-8-10-23-11-9-21;2*3-2(4,5)1(6)7/h15H,1-14H2,(H,19,20);2*(H,6,7).
What are the key properties of 4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.51 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).