2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C23H23F3N2O5S — CID 16830431

IUPAC2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1cc(C2c3cccn3CCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C23H23F3N2O5S/c1-31-19-12-15(13-20(32-2)22(19)33-3)21-18-8-5-9-27(18)10-11-28(21)34(29,30)17-7-4-6-16(14-17)23(24,25)26/h4-9,12-14,21H,10-11H2,1-3H3
InChIKeyOVTXVOBWMYZRTL-UHFFFAOYSA-N
MW496.51 g/mol
LogP4.33
Rot. Bonds6

About 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 16830431) has the molecular formula C23H23F3N2O5S and a molecular weight of 496.51 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID16830431
Molecular FormulaC23H23F3N2O5S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Name2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1cc(C2c3cccn3CCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C23H23F3N2O5S/c1-31-19-12-15(13-20(32-2)22(19)33-3)21-18-8-5-9-27(18)10-11-28(21)34(29,30)17-7-4-6-16(14-17)23(24,25)26/h4-9,12-14,21H,10-11H2,1-3H3
InChIKeyOVTXVOBWMYZRTL-UHFFFAOYSA-N
XLogP4.33
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 5043551
(1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554134
(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554003
2-(3,4-dimethoxyphenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830363
4-[[1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]morpholine
CID 43994419
1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830408
4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
CID 43994198
1-(4-methoxyphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830386
2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994210
1-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994241
N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 42554026
(1R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387055

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 16830431) is 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is COc1cc(C2c3cccn3CCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is OVTXVOBWMYZRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5S/c1-31-19-12-15(13-20(32-2)22(19)33-3)21-18-8-5-9-27(18)10-11-28(21)34(29,30)17-7-4-6-16(14-17)23(24,25)26/h4-9,12-14,21H,10-11H2,1-3H3.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 496.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 16830431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).