3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid

C33H36F4N2O5S — CID 67059060

IUPAC3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(F)cc2C=CC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C33H36F4N2O5S/c1-32(2,18-21-12-22-6-4-5-7-23(22)13-21)38-19-28(40)20-39(3)45(43,44)29-16-25(14-26(17-29)33(35,36)37)30-10-9-27(34)15-24(30)8-11-31(41)42/h4-11,14-17,21,28,38,40H,12-13,18-20H2,1-3H3,(H,41,42)
InChIKeyZEONKIGHLAVKDJ-UHFFFAOYSA-N
MW648.72 g/mol
LogP5.76
Rot. Bonds12

About 3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid

3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 67059060) has the molecular formula C33H36F4N2O5S and a molecular weight of 648.72 g/mol. Its IUPAC name is 3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID67059060
Molecular FormulaC33H36F4N2O5S
Molecular Weight648.72 g/mol
Exact Mass648.23
IUPAC Name3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(F)cc2C=CC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C33H36F4N2O5S/c1-32(2,18-21-12-22-6-4-5-7-23(22)13-21)38-19-28(40)20-39(3)45(43,44)29-16-25(14-26(17-29)33(35,36)37)30-10-9-27(34)15-24(30)8-11-31(41)42/h4-11,14-17,21,28,38,40H,12-13,18-20H2,1-3H3,(H,41,42)
InChIKeyZEONKIGHLAVKDJ-UHFFFAOYSA-N
XLogP5.76
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid (CID 67059060) is 3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(F)cc2C=CC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is ZEONKIGHLAVKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N2O5S/c1-32(2,18-21-12-22-6-4-5-7-23(22)13-21)38-19-28(40)20-39(3)45(43,44)29-16-25(14-26(17-29)33(35,36)37)30-10-9-27(34)15-24(30)8-11-31(41)42/h4-11,14-17,21,28,38,40H,12-13,18-20H2,1-3H3,(H,41,42).
What are the key properties of 3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid?
3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 648.72 g/mol, XLogP of 5.76, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 67059060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).