4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid

C25H27F3N4O3S — CID 90092260

About 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid

4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid (PubChem CID 90092260) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid
• PubChem CID: 90092260
• Molecular Formula: C25H27F3N4O3S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.18
• IUPAC Name: 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid
• SMILES: CCC(O)(c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1)C1CCC(C(=O)O)CC1
• InChI: InChI=1S/C25H27F3N4O3S/c1-3-24(35,16-6-4-15(5-7-16)22(33)34)23-30-13-19(36-23)18-10-14(2)11-21(31-18)32-20-12-17(8-9-29-20)25(26,27)28/h8-13,15-16,35H,3-7H2,1-2H3,(H,33,34)(H,29,31,32)
• InChIKey: CEZUGNLQYPQRCH-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• 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	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid (CID 90092260) is 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid is CCC(O)(c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1)C1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid?

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

What are the key properties of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid?

4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid has a molecular weight of 520.58 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90092260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).