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

C31H34F4N2O5S — CID 59162112

IUPAC5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(F)c(C(=O)O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H34F4N2O5S/c1-30(2,16-19-10-20-6-4-5-7-21(20)11-19)36-17-25(38)18-37(3)43(41,42)26-13-23(12-24(15-26)31(33,34)35)22-8-9-28(32)27(14-22)29(39)40/h4-9,12-15,19,25,36,38H,10-11,16-18H2,1-3H3,(H,39,40)/t25-/m1/s1
InChIKeyKGIWDZUIHQRDCP-RUZDIDTESA-N
MW622.68 g/mol
LogP5.36
Rot. Bonds11

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

5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid (PubChem CID 59162112) has the molecular formula C31H34F4N2O5S and a molecular weight of 622.68 g/mol. Its IUPAC name is 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
PubChem CID59162112
Molecular FormulaC31H34F4N2O5S
Molecular Weight622.68 g/mol
Exact Mass622.21
IUPAC Name5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(F)c(C(=O)O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H34F4N2O5S/c1-30(2,16-19-10-20-6-4-5-7-21(20)11-19)36-17-25(38)18-37(3)43(41,42)26-13-23(12-24(15-26)31(33,34)35)22-8-9-28(32)27(14-22)29(39)40/h4-9,12-15,19,25,36,38H,10-11,16-18H2,1-3H3,(H,39,40)/t25-/m1/s1
InChIKeyKGIWDZUIHQRDCP-RUZDIDTESA-N
XLogP5.36
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid (CID 59162112) is 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(F)c(C(=O)O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid?
The InChIKey is KGIWDZUIHQRDCP-RUZDIDTESA-N. The full InChI is InChI=1S/C31H34F4N2O5S/c1-30(2,16-19-10-20-6-4-5-7-21(20)11-19)36-17-25(38)18-37(3)43(41,42)26-13-23(12-24(15-26)31(33,34)35)22-8-9-28(32)27(14-22)29(39)40/h4-9,12-15,19,25,36,38H,10-11,16-18H2,1-3H3,(H,39,40)/t25-/m1/s1.
What are the key properties of 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid?
5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid has a molecular weight of 622.68 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59162112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).