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

C29H35F3N4O3S — CID 135171823

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

2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (PubChem CID 135171823) has the molecular formula C29H35F3N4O3S and a molecular weight of 576.69 g/mol. Its IUPAC name is 2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
• PubChem CID: 135171823
• Molecular Formula: C29H35F3N4O3S
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.24
• IUPAC Name: 2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
• SMILES: COC(C)C1CCC(N(CC(C)C)c2ccc(-c3ccccc3C(=O)O)cc2Nc2nc(C(F)(F)F)ns2)CC1
• InChI: InChI=1S/C29H35F3N4O3S/c1-17(2)16-36(21-12-9-19(10-13-21)18(3)39-4)25-14-11-20(22-7-5-6-8-23(22)26(37)38)15-24(25)33-28-34-27(35-40-28)29(30,31)32/h5-8,11,14-15,17-19,21H,9-10,12-13,16H2,1-4H3,(H,37,38)(H,33,34,35)
• InChIKey: STPPXTAEVWZQDY-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (CID 135171823) is 2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is COC(C)C1CCC(N(CC(C)C)c2ccc(-c3ccccc3C(=O)O)cc2Nc2nc(C(F)(F)F)ns2)CC1.

What is the InChIKey of 2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

The InChIKey is STPPXTAEVWZQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O3S/c1-17(2)16-36(21-12-9-19(10-13-21)18(3)39-4)25-14-11-20(22-7-5-6-8-23(22)26(37)38)15-24(25)33-28-34-27(35-40-28)29(30,31)32/h5-8,11,14-15,17-19,21H,9-10,12-13,16H2,1-4H3,(H,37,38)(H,33,34,35).

What are the key properties of 2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid has a molecular weight of 576.69 g/mol, XLogP of 7.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(1-methoxyethyl)cyclohexyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 135171823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).