1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C28H27F3N4O2S2 — CID 140704328

About 1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 140704328) has the molecular formula C28H27F3N4O2S2 and a molecular weight of 572.68 g/mol. Its IUPAC name is 1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 140704328
• Molecular Formula: C28H27F3N4O2S2
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.15
• IUPAC Name: 1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cscc1-c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCC(C)(C(=O)O)C(C)C3)s2)c1
• InChI: InChI=1S/C28H27F3N4O2S2/c1-15-13-38-14-21(15)18-9-19(11-20(10-18)34-26-32-7-5-23(35-26)28(29,30)31)22-12-33-24(39-22)17-4-6-27(3,25(36)37)16(2)8-17/h5,7,9-14,16-17H,4,6,8H2,1-3H3,(H,36,37)(H,32,34,35)
• InChIKey: PFNAHGAORFTFGO-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 140704328) is 1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cscc1-c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCC(C)(C(=O)O)C(C)C3)s2)c1.

What is the InChIKey of 1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is PFNAHGAORFTFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2S2/c1-15-13-38-14-21(15)18-9-19(11-20(10-18)34-26-32-7-5-23(35-26)28(29,30)31)22-12-33-24(39-22)17-4-6-27(3,25(36)37)16(2)8-17/h5,7,9-14,16-17H,4,6,8H2,1-3H3,(H,36,37)(H,32,34,35).

What are the key properties of 1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 572.68 g/mol, XLogP of 8.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140704328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).