6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C26H26F11N3O6 — CID 118747183

IUPAC6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESFC1(F)CCN(Cc2cccnc2)CC12CCN(c1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23F2N3.3C2HF3O2/c21-20(22)9-11-24(14-17-5-4-10-23-13-17)15-19(20)8-12-25(16-19)18-6-2-1-3-7-18;3*3-2(4,5)1(6)7/h1-7,10,13H,8-9,11-12,14-16H2;3*(H,6,7)
InChIKeyYGEIQYVBVZAKDV-UHFFFAOYSA-N
MW685.49 g/mol
LogP5.72
Rot. Bonds3

About 6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747183) has the molecular formula C26H26F11N3O6 and a molecular weight of 685.49 g/mol. Its IUPAC name is 6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747183
Molecular FormulaC26H26F11N3O6
Molecular Weight685.49 g/mol
Exact Mass685.16
IUPAC Name6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESFC1(F)CCN(Cc2cccnc2)CC12CCN(c1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23F2N3.3C2HF3O2/c21-20(22)9-11-24(14-17-5-4-10-23-13-17)15-19(20)8-12-25(16-19)18-6-2-1-3-7-18;3*3-2(4,5)1(6)7/h1-7,10,13H,8-9,11-12,14-16H2;3*(H,6,7)
InChIKeyYGEIQYVBVZAKDV-UHFFFAOYSA-N
XLogP5.72
TPSA131.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.49
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 118747183) is 6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is FC1(F)CCN(Cc2cccnc2)CC12CCN(c1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is YGEIQYVBVZAKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3.3C2HF3O2/c21-20(22)9-11-24(14-17-5-4-10-23-13-17)15-19(20)8-12-25(16-19)18-6-2-1-3-7-18;3*3-2(4,5)1(6)7/h1-7,10,13H,8-9,11-12,14-16H2;3*(H,6,7).
What are the key properties of 6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.49 g/mol, XLogP of 5.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).