3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C34H35F3N4O5S — CID 163243444

IUPAC3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1cc(OCC(CCC2(C(F)(F)F)CC2)NCc2ccccc2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C34H35F3N4O5S/c1-22-8-6-9-23(2)30(22)28-19-29(40-32(39-28)41-47(44,45)27-13-7-12-25(18-27)31(42)43)46-21-26(38-20-24-10-4-3-5-11-24)14-15-33(16-17-33)34(35,36)37/h3-13,18-19,26,38H,14-17,20-21H2,1-2H3,(H,42,43)(H,39,40,41)
InChIKeyCMLHLUGUQCROKO-UHFFFAOYSA-N
MW668.74 g/mol
LogP6.92
Rot. Bonds14

About 3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243444) has the molecular formula C34H35F3N4O5S and a molecular weight of 668.74 g/mol. Its IUPAC name is 3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163243444
Molecular FormulaC34H35F3N4O5S
Molecular Weight668.74 g/mol
Exact Mass668.23
IUPAC Name3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1cc(OCC(CCC2(C(F)(F)F)CC2)NCc2ccccc2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C34H35F3N4O5S/c1-22-8-6-9-23(2)30(22)28-19-29(40-32(39-28)41-47(44,45)27-13-7-12-25(18-27)31(42)43)46-21-26(38-20-24-10-4-3-5-11-24)14-15-33(16-17-33)34(35,36)37/h3-13,18-19,26,38H,14-17,20-21H2,1-2H3,(H,42,43)(H,39,40,41)
InChIKeyCMLHLUGUQCROKO-UHFFFAOYSA-N
XLogP6.92
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.74
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243444) is 3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OCC(CCC2(C(F)(F)F)CC2)NCc2ccccc2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is CMLHLUGUQCROKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O5S/c1-22-8-6-9-23(2)30(22)28-19-29(40-32(39-28)41-47(44,45)27-13-7-12-25(18-27)31(42)43)46-21-26(38-20-24-10-4-3-5-11-24)14-15-33(16-17-33)34(35,36)37/h3-13,18-19,26,38H,14-17,20-21H2,1-2H3,(H,42,43)(H,39,40,41).
What are the key properties of 3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 668.74 g/mol, XLogP of 6.92, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(benzylamino)-4-[1-(trifluoromethyl)cyclopropyl]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).