2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)

C24H36F9N3O8 — CID 158970546

IUPAC2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCC2(CCN(CCC3CCNCC3)CC2)CC1
InChIInChI=1S/C18H33N3O2.3C2HF3O2/c22-17(23)15-21-13-6-18(7-14-21)4-11-20(12-5-18)10-3-16-1-8-19-9-2-16;3*3-2(4,5)1(6)7/h16,19H,1-15H2,(H,22,23);3*(H,6,7)
InChIKeyJNTJBDYJOVNLAO-UHFFFAOYSA-N
MW665.55 g/mol
LogP3.54
Rot. Bonds5

About 2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)

2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 158970546) has the molecular formula C24H36F9N3O8 and a molecular weight of 665.55 g/mol. Its IUPAC name is 2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)
PubChem CID158970546
Molecular FormulaC24H36F9N3O8
Molecular Weight665.55 g/mol
Exact Mass665.24
IUPAC Name2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCC2(CCN(CCC3CCNCC3)CC2)CC1
InChIInChI=1S/C18H33N3O2.3C2HF3O2/c22-17(23)15-21-13-6-18(7-14-21)4-11-20(12-5-18)10-3-16-1-8-19-9-2-16;3*3-2(4,5)1(6)7/h16,19H,1-15H2,(H,22,23);3*(H,6,7)
InChIKeyJNTJBDYJOVNLAO-UHFFFAOYSA-N
XLogP3.54
TPSA167.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.55
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid) (CID 158970546) is 2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCC2(CCN(CCC3CCNCC3)CC2)CC1.
What is the InChIKey of 2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is JNTJBDYJOVNLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2.3C2HF3O2/c22-17(23)15-21-13-6-18(7-14-21)4-11-20(12-5-18)10-3-16-1-8-19-9-2-16;3*3-2(4,5)1(6)7/h16,19H,1-15H2,(H,22,23);3*(H,6,7).
What are the key properties of 2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)?
2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 665.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158970546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).