8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline

C22H20F3N3O2S — CID 25196622

IUPAC8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)c1cnc2c(N3CC4CCNC4C3)cccc2c1
InChIInChI=1S/C22H20F3N3O2S/c23-22(24,25)16-4-2-5-17(10-16)31(29,30)18-9-14-3-1-6-20(21(14)27-11-18)28-12-15-7-8-26-19(15)13-28/h1-6,9-11,15,19,26H,7-8,12-13H2
InChIKeyAYWVDASBDPVTJZ-UHFFFAOYSA-N
MW447.48 g/mol
LogP3.88
Rot. Bonds3

About 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline

8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline (PubChem CID 25196622) has the molecular formula C22H20F3N3O2S and a molecular weight of 447.48 g/mol. Its IUPAC name is 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline.

Molecular Properties

Compound Name8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline
PubChem CID25196622
Molecular FormulaC22H20F3N3O2S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)c1cnc2c(N3CC4CCNC4C3)cccc2c1
InChIInChI=1S/C22H20F3N3O2S/c23-22(24,25)16-4-2-5-17(10-16)31(29,30)18-9-14-3-1-6-20(21(14)27-11-18)28-12-15-7-8-26-19(15)13-28/h1-6,9-11,15,19,26H,7-8,12-13H2
InChIKeyAYWVDASBDPVTJZ-UHFFFAOYSA-N
XLogP3.88
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline with MolForge

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Related Compounds

8-[(1R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline
CID 118936589
(3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol
CID 130404359
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
8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride
CID 86647687
2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid
CID 118936740
3-(4-fluorophenyl)sulfonyl-8-(3-methylpiperazin-1-yl)quinoline
CID 10309460
3-(benzenesulfonyl)-8-piperazin-1-ylquinoline
CID 11256720
1-[3-(3-methoxyphenyl)sulfonylquinolin-8-yl]azetidin-3-ol
CID 130404400
3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline
CID 69300630
2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole
CID 68728197
(3R)-1-[3-(benzenesulfonyl)quinolin-8-yl]piperidin-3-ol
CID 130404380
(3S)-1-[3-(benzenesulfonyl)quinolin-8-yl]piperidin-3-ol
CID 130404376

Frequently Asked Questions

What is the IUPAC name of 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline?
The IUPAC name of 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline (CID 25196622) is 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline.
What is the SMILES notation for 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline?
The canonical SMILES for 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline is O=S(=O)(c1cccc(C(F)(F)F)c1)c1cnc2c(N3CC4CCNC4C3)cccc2c1.
What is the InChIKey of 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline?
The InChIKey is AYWVDASBDPVTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2S/c23-22(24,25)16-4-2-5-17(10-16)31(29,30)18-9-14-3-1-6-20(21(14)27-11-18)28-12-15-7-8-26-19(15)13-28/h1-6,9-11,15,19,26H,7-8,12-13H2.
What are the key properties of 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline?
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline has a molecular weight of 447.48 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline is sourced from PubChem (CID 25196622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).