9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 155826477

IUPAC9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCC3(CC2)COCCN3S(C)(=O)=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-14-4-3-5-15(17-14)12-18-8-6-16(7-9-18)13-22-11-10-19(16)23(2,20)21;3-2(4,5)1(6)7/h3-5H,6-13H2,1-2H3;(H,6,7)
InChIKeyPYFRUIHFQPXUMW-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.65
Rot. Bonds3

About 9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155826477) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155826477
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCC3(CC2)COCCN3S(C)(=O)=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-14-4-3-5-15(17-14)12-18-8-6-16(7-9-18)13-22-11-10-19(16)23(2,20)21;3-2(4,5)1(6)7/h3-5H,6-13H2,1-2H3;(H,6,7)
InChIKeyPYFRUIHFQPXUMW-UHFFFAOYSA-N
XLogP1.65
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155826477) is 9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCC3(CC2)COCCN3S(C)(=O)=O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is PYFRUIHFQPXUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-14-4-3-5-15(17-14)12-18-8-6-16(7-9-18)13-22-11-10-19(16)23(2,20)21;3-2(4,5)1(6)7/h3-5H,6-13H2,1-2H3;(H,6,7).
What are the key properties of 9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).