9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C25H28F9N3O6S — CID 118746991

IUPAC9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-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(CN2CCCC3(CCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C19H25N3S.3C2HF3O2/c1-2-9-20-17(5-1)13-21-10-4-7-19(15-21)8-11-22(16-19)14-18-6-3-12-23-18;3*3-2(4,5)1(6)7/h1-3,5-6,9,12H,4,7-8,10-11,13-16H2;3*(H,6,7)
InChIKeyTWBJWYDRQRFGQT-UHFFFAOYSA-N
MW669.56 g/mol
LogP5.53
Rot. Bonds4

About 9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118746991) has the molecular formula C25H28F9N3O6S and a molecular weight of 669.56 g/mol. Its IUPAC name is 9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118746991
Molecular FormulaC25H28F9N3O6S
Molecular Weight669.56 g/mol
Exact Mass669.16
IUPAC Name9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-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(CN2CCCC3(CCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C19H25N3S.3C2HF3O2/c1-2-9-20-17(5-1)13-21-10-4-7-19(15-21)8-11-22(16-19)14-18-6-3-12-23-18;3*3-2(4,5)1(6)7/h1-3,5-6,9,12H,4,7-8,10-11,13-16H2;3*(H,6,7)
InChIKeyTWBJWYDRQRFGQT-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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Related Compounds

7-Pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742469
8-(Pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 97369926
9-(Pyridin-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one
CID 118746133
9-(Pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 118746992
N,N-dimethyl-N'-[(3-methyl-2-thienyl)methyl]-N'-{[6-(trifluoromethyl)pyridin-3-yl]methyl}ethane-1,2-diamine
CID 46998809
6-Acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118743441
2-(Pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 118743743
9-(Pyridine-2-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743957
7-Pyridin-2-yl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744012
2-Methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745830
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745986
9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 118746120

Frequently Asked Questions

What is the IUPAC name of 9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 118746991) is 9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-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(CN2CCCC3(CCN(Cc4cccs4)C3)C2)nc1.
What is the InChIKey of 9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is TWBJWYDRQRFGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S.3C2HF3O2/c1-2-9-20-17(5-1)13-21-10-4-7-19(15-21)8-11-22(16-19)14-18-6-3-12-23-18;3*3-2(4,5)1(6)7/h1-3,5-6,9,12H,4,7-8,10-11,13-16H2;3*(H,6,7).
What are the key properties of 9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-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 9-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).