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

C19H25F6N3O6S — CID 118745830

IUPAC2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)N1CCC2(CCCN(Cc3ccccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.2C2HF3O2/c1-21(19,20)18-10-7-15(13-18)6-4-9-17(12-15)11-14-5-2-3-8-16-14;2*3-2(4,5)1(6)7/h2-3,5,8H,4,6-7,9-13H2,1H3;2*(H,6,7)
InChIKeyUNTMYCAJWGNPHD-UHFFFAOYSA-N
MW537.48 g/mol
LogP2.60
Rot. Bonds3

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

2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745830) has the molecular formula C19H25F6N3O6S and a molecular weight of 537.48 g/mol. Its IUPAC name is 2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745830
Molecular FormulaC19H25F6N3O6S
Molecular Weight537.48 g/mol
Exact Mass537.14
IUPAC Name2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)N1CCC2(CCCN(Cc3ccccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.2C2HF3O2/c1-21(19,20)18-10-7-15(13-18)6-4-9-17(12-15)11-14-5-2-3-8-16-14;2*3-2(4,5)1(6)7/h2-3,5,8H,4,6-7,9-13H2,1H3;2*(H,6,7)
InChIKeyUNTMYCAJWGNPHD-UHFFFAOYSA-N
XLogP2.60
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745830) is 2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CS(=O)(=O)N1CCC2(CCCN(Cc3ccccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UNTMYCAJWGNPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S.2C2HF3O2/c1-21(19,20)18-10-7-15(13-18)6-4-9-17(12-15)11-14-5-2-3-8-16-14;2*3-2(4,5)1(6)7/h2-3,5,8H,4,6-7,9-13H2,1H3;2*(H,6,7).
What are the key properties of 2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 537.48 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).