2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid

C24H27F3N4O2S — CID 135171948

IUPAC2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C24H27F3N4O2S/c1-14(2)12-31(13-15(3)4)20-10-9-16(17-7-5-6-8-18(17)21(32)33)11-19(20)28-23-29-22(30-34-23)24(25,26)27/h5-11,14-15H,12-13H2,1-4H3,(H,32,33)(H,28,29,30)
InChIKeyRXMCWAZHTJBMIV-UHFFFAOYSA-N
MW492.57 g/mol
LogP6.78
Rot. Bonds9

About 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid

2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (PubChem CID 135171948) has the molecular formula C24H27F3N4O2S and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
PubChem CID135171948
Molecular FormulaC24H27F3N4O2S
Molecular Weight492.57 g/mol
Exact Mass492.18
IUPAC Name2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C24H27F3N4O2S/c1-14(2)12-31(13-15(3)4)20-10-9-16(17-7-5-6-8-18(17)21(32)33)11-19(20)28-23-29-22(30-34-23)24(25,26)27/h5-11,14-15H,12-13H2,1-4H3,(H,32,33)(H,28,29,30)
InChIKeyRXMCWAZHTJBMIV-UHFFFAOYSA-N
XLogP6.78
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (CID 135171948) is 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is CC(C)CN(CC(C)C)c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?
The InChIKey is RXMCWAZHTJBMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2S/c1-14(2)12-31(13-15(3)4)20-10-9-16(17-7-5-6-8-18(17)21(32)33)11-19(20)28-23-29-22(30-34-23)24(25,26)27/h5-11,14-15H,12-13H2,1-4H3,(H,32,33)(H,28,29,30).
What are the key properties of 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?
2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid has a molecular weight of 492.57 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 135171948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).