4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C35H37F3N2O6S — CID 174685758

IUPAC4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(S(=O)(=O)CC=CN2CC(c3ccc4c(c3)C(Cc3cccc(C(F)(F)F)c3)C(N3CCC3)C4)C2)=C(C(=O)O)C1
InChIInChI=1S/C35H37F3N2O6S/c1-34(33(43)44)10-9-31(29(19-34)32(41)42)47(45,46)14-4-11-39-20-25(21-39)23-7-8-24-18-30(40-12-3-13-40)28(27(24)17-23)16-22-5-2-6-26(15-22)35(36,37)38/h2,4-11,15,17,25,28,30H,3,12-14,16,18-21H2,1H3,(H,41,42)(H,43,44)
InChIKeyJIWFYUFOHXGOQM-UHFFFAOYSA-N
MW670.75 g/mol
LogP5.38
Rot. Bonds10

About 4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174685758) has the molecular formula C35H37F3N2O6S and a molecular weight of 670.75 g/mol. Its IUPAC name is 4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174685758
Molecular FormulaC35H37F3N2O6S
Molecular Weight670.75 g/mol
Exact Mass670.23
IUPAC Name4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(S(=O)(=O)CC=CN2CC(c3ccc4c(c3)C(Cc3cccc(C(F)(F)F)c3)C(N3CCC3)C4)C2)=C(C(=O)O)C1
InChIInChI=1S/C35H37F3N2O6S/c1-34(33(43)44)10-9-31(29(19-34)32(41)42)47(45,46)14-4-11-39-20-25(21-39)23-7-8-24-18-30(40-12-3-13-40)28(27(24)17-23)16-22-5-2-6-26(15-22)35(36,37)38/h2,4-11,15,17,25,28,30H,3,12-14,16,18-21H2,1H3,(H,41,42)(H,43,44)
InChIKeyJIWFYUFOHXGOQM-UHFFFAOYSA-N
XLogP5.38
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid with MolForge

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Related Compounds

3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine
CID 66741423
4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole
CID 56837035
1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine
CID 90401852
[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate
CID 140672111
[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 118023315
N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 56656029
1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110539722
N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
CID 66744560
N-[(3S,4S)-4-piperidin-1-yloxolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 133266900
N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 66741738
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide
CID 66745311

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174685758) is 4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC(S(=O)(=O)CC=CN2CC(c3ccc4c(c3)C(Cc3cccc(C(F)(F)F)c3)C(N3CCC3)C4)C2)=C(C(=O)O)C1.
What is the InChIKey of 4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is JIWFYUFOHXGOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N2O6S/c1-34(33(43)44)10-9-31(29(19-34)32(41)42)47(45,46)14-4-11-39-20-25(21-39)23-7-8-24-18-30(40-12-3-13-40)28(27(24)17-23)16-22-5-2-6-26(15-22)35(36,37)38/h2,4-11,15,17,25,28,30H,3,12-14,16,18-21H2,1H3,(H,41,42)(H,43,44).
What are the key properties of 4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 670.75 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174685758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).