3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid

C23H32F3N3O2S — CID 126722208

About 3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid (PubChem CID 126722208) has the molecular formula C23H32F3N3O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid
• PubChem CID: 126722208
• Molecular Formula: C23H32F3N3O2S
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.22
• IUPAC Name: 3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid
• SMILES: Cc1sc(Nc2cc(C(C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)nc1C(F)(F)F
• InChI: InChI=1S/C23H32F3N3O2S/c1-13(2)11-29(12-14(3)4)19-8-7-17(15(5)9-20(30)31)10-18(19)27-22-28-21(16(6)32-22)23(24,25)26/h7-8,10,13-15H,9,11-12H2,1-6H3,(H,27,28)(H,30,31)
• InChIKey: SWHWLHPGJDZCJM-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid?

The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid (CID 126722208) is 3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid.

What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid?

The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid is Cc1sc(Nc2cc(C(C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)nc1C(F)(F)F.

What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid?

The InChIKey is SWHWLHPGJDZCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O2S/c1-13(2)11-29(12-14(3)4)19-8-7-17(15(5)9-20(30)31)10-18(19)27-22-28-21(16(6)32-22)23(24,25)26/h7-8,10,13-15H,9,11-12H2,1-6H3,(H,27,28)(H,30,31).

What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid?

3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid has a molecular weight of 471.59 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 126722208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).