1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C31H28ClF3N2O3S — CID 44814764

About 1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 44814764) has the molecular formula C31H28ClF3N2O3S and a molecular weight of 601.09 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 44814764
• Molecular Formula: C31H28ClF3N2O3S
• Molecular Weight: 601.09 g/mol
• Exact Mass: 600.15
• IUPAC Name: 1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
• SMILES: Cc1cc(-c2ccc(C(F)(F)F)cc2C)ccc1COc1ccc(Cl)cc1-c1csc(N2CCC(C(=O)O)CC2)n1
• InChI: InChI=1S/C31H28ClF3N2O3S/c1-18-13-21(25-7-5-23(14-19(25)2)31(33,34)35)3-4-22(18)16-40-28-8-6-24(32)15-26(28)27-17-41-30(36-27)37-11-9-20(10-12-37)29(38)39/h3-8,13-15,17,20H,9-12,16H2,1-2H3,(H,38,39)
• InChIKey: CEBBCDQTTPBJPJ-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.09
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 44814764) is 1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2C)ccc1COc1ccc(Cl)cc1-c1csc(N2CCC(C(=O)O)CC2)n1.

What is the InChIKey of 1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?

The InChIKey is CEBBCDQTTPBJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N2O3S/c1-18-13-21(25-7-5-23(14-19(25)2)31(33,34)35)3-4-22(18)16-40-28-8-6-24(32)15-26(28)27-17-41-30(36-27)37-11-9-20(10-12-37)29(38)39/h3-8,13-15,17,20H,9-12,16H2,1-2H3,(H,38,39).

What are the key properties of 1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?

1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 601.09 g/mol, XLogP of 8.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-chloro-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44814764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).