[6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C24H28F3N5O3S — CID 169104322

IUPAC[6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCS(=O)(=O)c1cc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5ncn[nH]5)C4)C2)C3)ccc1C(F)(F)F
InChIInChI=1S/C24H28F3N5O3S/c1-36(34,35)19-5-15(2-3-18(19)24(25,26)27)4-16-6-22(7-16)10-31(11-22)21(33)32-12-23(13-32)8-17(9-23)20-28-14-29-30-20/h2-3,5,14,16-17H,4,6-13H2,1H3,(H,28,29,30)
InChIKeyOKNJBHZRRXMVEW-UHFFFAOYSA-N
MW523.58 g/mol
LogP3.48
Rot. Bonds4

About [6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104322) has the molecular formula C24H28F3N5O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is [6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104322
Molecular FormulaC24H28F3N5O3S
Molecular Weight523.58 g/mol
Exact Mass523.19
IUPAC Name[6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCS(=O)(=O)c1cc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5ncn[nH]5)C4)C2)C3)ccc1C(F)(F)F
InChIInChI=1S/C24H28F3N5O3S/c1-36(34,35)19-5-15(2-3-18(19)24(25,26)27)4-16-6-22(7-16)10-31(11-22)21(33)32-12-23(13-32)8-17(9-23)20-28-14-29-30-20/h2-3,5,14,16-17H,4,6-13H2,1H3,(H,28,29,30)
InChIKeyOKNJBHZRRXMVEW-UHFFFAOYSA-N
XLogP3.48
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104322) is [6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is CS(=O)(=O)c1cc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5ncn[nH]5)C4)C2)C3)ccc1C(F)(F)F.
What is the InChIKey of [6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is OKNJBHZRRXMVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3S/c1-36(34,35)19-5-15(2-3-18(19)24(25,26)27)4-16-6-22(7-16)10-31(11-22)21(33)32-12-23(13-32)8-17(9-23)20-28-14-29-30-20/h2-3,5,14,16-17H,4,6-13H2,1H3,(H,28,29,30).
What are the key properties of [6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 523.58 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).