[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate

C28H26F3N5O3 — CID 118160784

About [4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate

[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate (PubChem CID 118160784) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is [4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate.

Molecular Properties

• Compound Name: [4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate
• PubChem CID: 118160784
• Molecular Formula: C28H26F3N5O3
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.20
• IUPAC Name: [4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1
• InChI: InChI=1S/C28H26F3N5O3/c1-18-13-24(34-23-15-20(9-12-32-23)28(29,30)31)35-25(14-18)36-16-22(33-17-36)27(38)10-7-21(8-11-27)39-26(37)19-5-3-2-4-6-19/h2-6,9,12-17,21,38H,7-8,10-11H2,1H3,(H,32,34,35)
• InChIKey: ZPKHBGBJXXGBJT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate?

The IUPAC name of [4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate (CID 118160784) is [4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate.

What is the SMILES notation for [4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate?

The canonical SMILES for [4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1.

What is the InChIKey of [4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate?

The InChIKey is ZPKHBGBJXXGBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-18-13-24(34-23-15-20(9-12-32-23)28(29,30)31)35-25(14-18)36-16-22(33-17-36)27(38)10-7-21(8-11-27)39-26(37)19-5-3-2-4-6-19/h2-6,9,12-17,21,38H,7-8,10-11H2,1H3,(H,32,34,35).

What are the key properties of [4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate?

[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate has a molecular weight of 537.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl] benzoate is sourced from PubChem (CID 118160784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).