methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate

C29H28F4N6O2 — CID 118632906

About methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate

methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate (PubChem CID 118632906) has the molecular formula C29H28F4N6O2 and a molecular weight of 568.58 g/mol. Its IUPAC name is methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
• PubChem CID: 118632906
• Molecular Formula: C29H28F4N6O2
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.22
• IUPAC Name: methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
• SMILES: CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(C(=O)OC)cc2)CC1
• InChI: InChI=1S/C29H28F4N6O2/c1-3-38-15-23(20-8-9-22(30)21(14-20)29(31,32)33)37-26(38)18-10-12-39(13-11-18)27-24(25(34)35-16-36-27)17-4-6-19(7-5-17)28(40)41-2/h4-9,14-16,18H,3,10-13H2,1-2H3,(H2,34,35,36)
• InChIKey: GVGIXJXZVQOIFN-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?

The IUPAC name of methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate (CID 118632906) is methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate.

What is the SMILES notation for methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?

The canonical SMILES for methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate is CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(C(=O)OC)cc2)CC1.

What is the InChIKey of methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?

The InChIKey is GVGIXJXZVQOIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O2/c1-3-38-15-23(20-8-9-22(30)21(14-20)29(31,32)33)37-26(38)18-10-12-39(13-11-18)27-24(25(34)35-16-36-27)17-4-6-19(7-5-17)28(40)41-2/h4-9,14-16,18H,3,10-13H2,1-2H3,(H2,34,35,36).

What are the key properties of methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?

methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate has a molecular weight of 568.58 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-amino-6-[4-[1-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 118632906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).