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

C25H27F3N4O3S — CID 71468941

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

4-[1-methoxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 71468941) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[1-methoxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-methoxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 71468941
• Molecular Formula: C25H27F3N4O3S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.18
• IUPAC Name: 4-[1-methoxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
• SMILES: COC(C)(c1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1)C1CCC(C(=O)O)CC1
• InChI: InChI=1S/C25H27F3N4O3S/c1-14-10-16(12-18(11-14)31-23-29-9-8-20(32-23)25(26,27)28)19-13-30-22(36-19)24(2,35-3)17-6-4-15(5-7-17)21(33)34/h8-13,15,17H,4-7H2,1-3H3,(H,33,34)(H,29,31,32)
• InChIKey: DRVGGLFFFXUBGU-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[1-methoxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (CID 71468941) is 4-[1-methoxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[1-methoxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is COC(C)(c1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1)C1CCC(C(=O)O)CC1.

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

The InChIKey is DRVGGLFFFXUBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-14-10-16(12-18(11-14)31-23-29-9-8-20(32-23)25(26,27)28)19-13-30-22(36-19)24(2,35-3)17-6-4-15(5-7-17)21(33)34/h8-13,15,17H,4-7H2,1-3H3,(H,33,34)(H,29,31,32).

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

4-[1-methoxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 520.58 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-methoxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71468941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).