3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C17H27F3N4O5S — CID 118744418

IUPAC3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCn1cncc1CN1CCC2(CC1)COCCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-17-13-16-9-14(17)10-18-5-3-15(4-6-18)11-19(23(2,20)21)7-8-22-12-15;3-2(4,5)1(6)7/h9,13H,3-8,10-12H2,1-2H3;(H,6,7)
InChIKeyAJQRWCNCOZKTDU-UHFFFAOYSA-N
MW456.49 g/mol
LogP0.93
Rot. Bonds3

About 3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118744418) has the molecular formula C17H27F3N4O5S and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118744418
Molecular FormulaC17H27F3N4O5S
Molecular Weight456.49 g/mol
Exact Mass456.17
IUPAC Name3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCn1cncc1CN1CCC2(CC1)COCCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-17-13-16-9-14(17)10-18-5-3-15(4-6-18)11-19(23(2,20)21)7-8-22-12-15;3-2(4,5)1(6)7/h9,13H,3-8,10-12H2,1-2H3;(H,6,7)
InChIKeyAJQRWCNCOZKTDU-UHFFFAOYSA-N
XLogP0.93
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118744418) is 3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is Cn1cncc1CN1CCC2(CC1)COCCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is AJQRWCNCOZKTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S.C2HF3O2/c1-17-13-16-9-14(17)10-18-5-3-15(4-6-18)11-19(23(2,20)21)7-8-22-12-15;3-2(4,5)1(6)7/h9,13H,3-8,10-12H2,1-2H3;(H,6,7).
What are the key properties of 3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).