5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline

C23H22F3N3O2S — CID 141097567

IUPAC5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline
SMILESCc1cccc2nccc(CN3CN(c4ccc(S(=O)(=O)C(F)(F)F)cc4)CC34CC4)c12
InChIInChI=1S/C23H22F3N3O2S/c1-16-3-2-4-20-21(16)17(9-12-27-20)13-29-15-28(14-22(29)10-11-22)18-5-7-19(8-6-18)32(30,31)23(24,25)26/h2-9,12H,10-11,13-15H2,1H3
InChIKeyJZNDBAPNNJCTLV-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.65
Rot. Bonds4

About 5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline

5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline (PubChem CID 141097567) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is 5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline.

Molecular Properties

Compound Name5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline
PubChem CID141097567
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC Name5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline
SMILESCc1cccc2nccc(CN3CN(c4ccc(S(=O)(=O)C(F)(F)F)cc4)CC34CC4)c12
InChIInChI=1S/C23H22F3N3O2S/c1-16-3-2-4-20-21(16)17(9-12-27-20)13-29-15-28(14-22(29)10-11-22)18-5-7-19(8-6-18)32(30,31)23(24,25)26/h2-9,12H,10-11,13-15H2,1H3
InChIKeyJZNDBAPNNJCTLV-UHFFFAOYSA-N
XLogP4.65
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline?
The IUPAC name of 5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline (CID 141097567) is 5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline.
What is the SMILES notation for 5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline?
The canonical SMILES for 5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline is Cc1cccc2nccc(CN3CN(c4ccc(S(=O)(=O)C(F)(F)F)cc4)CC34CC4)c12.
What is the InChIKey of 5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline?
The InChIKey is JZNDBAPNNJCTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-16-3-2-4-20-21(16)17(9-12-27-20)13-29-15-28(14-22(29)10-11-22)18-5-7-19(8-6-18)32(30,31)23(24,25)26/h2-9,12H,10-11,13-15H2,1H3.
What are the key properties of 5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline?
5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline has a molecular weight of 461.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline is sourced from PubChem (CID 141097567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).