tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

C27H28F3N3O4S — CID 68728985

IUPACtert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(c3cccc4cc(S(=O)(=O)c5cccc(C(F)(F)F)c5)cnc34)CC21
InChIInChI=1S/C27H28F3N3O4S/c1-26(2,3)37-25(34)33-11-10-18-15-32(16-23(18)33)22-9-4-6-17-12-21(14-31-24(17)22)38(35,36)20-8-5-7-19(13-20)27(28,29)30/h4-9,12-14,18,23H,10-11,15-16H2,1-3H3
InChIKeyKKJBETWPCXIPNG-UHFFFAOYSA-N
MW547.60 g/mol
LogP5.53
Rot. Bonds3

About tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (PubChem CID 68728985) has the molecular formula C27H28F3N3O4S and a molecular weight of 547.60 g/mol. Its IUPAC name is tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
PubChem CID68728985
Molecular FormulaC27H28F3N3O4S
Molecular Weight547.60 g/mol
Exact Mass547.18
IUPAC Nametert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(c3cccc4cc(S(=O)(=O)c5cccc(C(F)(F)F)c5)cnc34)CC21
InChIInChI=1S/C27H28F3N3O4S/c1-26(2,3)37-25(34)33-11-10-18-15-32(16-23(18)33)22-9-4-6-17-12-21(14-31-24(17)22)38(35,36)20-8-5-7-19(13-20)27(28,29)30/h4-9,12-14,18,23H,10-11,15-16H2,1-3H3
InChIKeyKKJBETWPCXIPNG-UHFFFAOYSA-N
XLogP5.53
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline
CID 25196622
(3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol
CID 130404359
8-[(1R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline
CID 118936589
tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 36927029
8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride
CID 86647687
3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline
CID 10173365
(3R)-1-[3-(benzenesulfonyl)quinolin-8-yl]piperidin-3-ol
CID 130404380
3-(benzenesulfonyl)-8-piperazin-1-ylquinoline
CID 11256720
tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126556208
tert-butyl (3aR,6aR)-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 66846748
3-(4-fluorophenyl)sulfonyl-8-(3-methylpiperazin-1-yl)quinoline
CID 10309460
(3-methoxyphenyl)-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone
CID 154831290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (CID 68728985) is tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CCC2CN(c3cccc4cc(S(=O)(=O)c5cccc(C(F)(F)F)c5)cnc34)CC21.
What is the InChIKey of tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The InChIKey is KKJBETWPCXIPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4S/c1-26(2,3)37-25(34)33-11-10-18-15-32(16-23(18)33)22-9-4-6-17-12-21(14-31-24(17)22)38(35,36)20-8-5-7-19(13-20)27(28,29)30/h4-9,12-14,18,23H,10-11,15-16H2,1-3H3.
What are the key properties of tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate has a molecular weight of 547.60 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is sourced from PubChem (CID 68728985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).