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

C27H32F3N5O3S — CID 135171819

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

2-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (PubChem CID 135171819) has the molecular formula C27H32F3N5O3S and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
• PubChem CID: 135171819
• Molecular Formula: C27H32F3N5O3S
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.22
• IUPAC Name: 2-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
• SMILES: CC(C)CN(c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCN(CCO)CC1
• InChI: InChI=1S/C27H32F3N5O3S/c1-17(2)16-35(19-9-11-34(12-10-19)13-14-36)23-8-7-18(20-5-3-4-6-21(20)24(37)38)15-22(23)31-26-32-25(33-39-26)27(28,29)30/h3-8,15,17,19,36H,9-14,16H2,1-2H3,(H,37,38)(H,31,32,33)
• InChIKey: QNYCFYASTAAONJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (CID 135171819) is 2-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is CC(C)CN(c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCN(CCO)CC1.

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

The InChIKey is QNYCFYASTAAONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3S/c1-17(2)16-35(19-9-11-34(12-10-19)13-14-36)23-8-7-18(20-5-3-4-6-21(20)24(37)38)15-22(23)31-26-32-25(33-39-26)27(28,29)30/h3-8,15,17,19,36H,9-14,16H2,1-2H3,(H,37,38)(H,31,32,33).

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

2-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid has a molecular weight of 563.65 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 135171819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).