1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C25H28F9N3O6S — CID 155824811

IUPAC1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-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.c1cncc(CN2CCCC23CCN(Cc2ccsc2)CC3)c1
InChIInChI=1S/C19H25N3S.3C2HF3O2/c1-3-17(13-20-8-1)15-22-9-2-5-19(22)6-10-21(11-7-19)14-18-4-12-23-16-18;3*3-2(4,5)1(6)7/h1,3-4,8,12-13,16H,2,5-7,9-11,14-15H2;3*(H,6,7)
InChIKeyKNECLMWXDWWOTI-UHFFFAOYSA-N
MW669.56 g/mol
LogP5.67
Rot. Bonds4

About 1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155824811) has the molecular formula C25H28F9N3O6S and a molecular weight of 669.56 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155824811
Molecular FormulaC25H28F9N3O6S
Molecular Weight669.56 g/mol
Exact Mass669.16
IUPAC Name1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-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.c1cncc(CN2CCCC23CCN(Cc2ccsc2)CC3)c1
InChIInChI=1S/C19H25N3S.3C2HF3O2/c1-3-17(13-20-8-1)15-22-9-2-5-19(22)6-10-21(11-7-19)14-18-4-12-23-16-18;3*3-2(4,5)1(6)7/h1,3-4,8,12-13,16H,2,5-7,9-11,14-15H2;3*(H,6,7)
InChIKeyKNECLMWXDWWOTI-UHFFFAOYSA-N
XLogP5.67
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 ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
8-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 97372598
(3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155852981
6-methyl-9-pyridin-3-yl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 171697295
(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155842967
6-methyl-2-(pyridin-3-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 171695241
N-methyl-2-[8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]acetamide
CID 97396905
(3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155845922
8-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 97372599
2-pyridin-3-yl-1-[(5R)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 97370510
(3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831087

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 155824811) is 1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-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.c1cncc(CN2CCCC23CCN(Cc2ccsc2)CC3)c1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KNECLMWXDWWOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S.3C2HF3O2/c1-3-17(13-20-8-1)15-22-9-2-5-19(22)6-10-21(11-7-19)14-18-4-12-23-16-18;3*3-2(4,5)1(6)7/h1,3-4,8,12-13,16H,2,5-7,9-11,14-15H2;3*(H,6,7).
What are the key properties of 1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 669.56 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).