8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C25H28F9N3O6S — CID 118747138

IUPAC8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;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.c1ccc(CN2CCC3(CC2)CCN(Cc2cccs2)C3)nc1
InChIInChI=1S/C19H25N3S.3C2HF3O2/c1-2-9-20-17(4-1)14-21-10-6-19(7-11-21)8-12-22(16-19)15-18-5-3-13-23-18;3*3-2(4,5)1(6)7/h1-5,9,13H,6-8,10-12,14-16H2;3*(H,6,7)
InChIKeyIKDRSRONQONLOD-UHFFFAOYSA-N
MW669.56 g/mol
LogP5.53
Rot. Bonds4

About 8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747138) has the molecular formula C25H28F9N3O6S and a molecular weight of 669.56 g/mol. Its IUPAC name is 8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747138
Molecular FormulaC25H28F9N3O6S
Molecular Weight669.56 g/mol
Exact Mass669.16
IUPAC Name8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;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.c1ccc(CN2CCC3(CC2)CCN(Cc2cccs2)C3)nc1
InChIInChI=1S/C19H25N3S.3C2HF3O2/c1-2-9-20-17(4-1)14-21-10-6-19(7-11-21)8-12-22(16-19)15-18-5-3-13-23-18;3*3-2(4,5)1(6)7/h1-5,9,13H,6-8,10-12,14-16H2;3*(H,6,7)
InChIKeyIKDRSRONQONLOD-UHFFFAOYSA-N
XLogP5.53
TPSA131.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.56
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 118747138) is 8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;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.c1ccc(CN2CCC3(CC2)CCN(Cc2cccs2)C3)nc1.
What is the InChIKey of 8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is IKDRSRONQONLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S.3C2HF3O2/c1-2-9-20-17(4-1)14-21-10-6-19(7-11-21)8-12-22(16-19)15-18-5-3-13-23-18;3*3-2(4,5)1(6)7/h1-5,9,13H,6-8,10-12,14-16H2;3*(H,6,7).
What are the key properties of 8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 669.56 g/mol, XLogP of 5.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).