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

C23H24F3N5O2S — CID 90170058

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

4-[amino-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 90170058) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-[amino-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[amino-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 90170058
• Molecular Formula: C23H24F3N5O2S
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.16
• IUPAC Name: 4-[amino-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(N)C3CCC(C(=O)O)CC3)s2)c1
• InChI: InChI=1S/C23H24F3N5O2S/c1-12-8-15(10-16(9-12)30-22-28-7-6-18(31-22)23(24,25)26)17-11-29-20(34-17)19(27)13-2-4-14(5-3-13)21(32)33/h6-11,13-14,19H,2-5,27H2,1H3,(H,32,33)(H,28,30,31)
• InChIKey: CQJHORVWHNTQJP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[amino-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid (CID 90170058) is 4-[amino-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[amino-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(N)C3CCC(C(=O)O)CC3)s2)c1.

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

The InChIKey is CQJHORVWHNTQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-12-8-15(10-16(9-12)30-22-28-7-6-18(31-22)23(24,25)26)17-11-29-20(34-17)19(27)13-2-4-14(5-3-13)21(32)33/h6-11,13-14,19H,2-5,27H2,1H3,(H,32,33)(H,28,30,31).

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

4-[amino-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[amino-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90170058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).