ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate

C24H24F3N5O2 — CID 118160826

About ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate

ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 118160826) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 118160826
• Molecular Formula: C24H24F3N5O2
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.19
• IUPAC Name: ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate
• SMILES: CCOC(=O)C1CC=C(c2cn(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cn2)CC1
• InChI: InChI=1S/C24H24F3N5O2/c1-3-34-22(33)17-6-4-16(5-7-17)20-13-32(14-29-20)19-11-15(2)10-18(12-19)30-23-28-9-8-21(31-23)24(25,26)27/h4,8-14,17H,3,5-7H2,1-2H3,(H,28,30,31)
• InChIKey: PLTLHDWSJCOLDD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate (CID 118160826) is ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2cn(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cn2)CC1.

What is the InChIKey of ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate?

The InChIKey is PLTLHDWSJCOLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-3-34-22(33)17-6-4-16(5-7-17)20-13-32(14-29-20)19-11-15(2)10-18(12-19)30-23-28-9-8-21(31-23)24(25,26)27/h4,8-14,17H,3,5-7H2,1-2H3,(H,28,30,31).

What are the key properties of ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate?

ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 471.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 118160826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).