methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate

C24H24F4N6O2 — CID 89445535

About methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate

methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate (PubChem CID 89445535) has the molecular formula C24H24F4N6O2 and a molecular weight of 504.49 g/mol. Its IUPAC name is methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate
• PubChem CID: 89445535
• Molecular Formula: C24H24F4N6O2
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.19
• IUPAC Name: methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C)CC1
• InChI: InChI=1S/C24H24F4N6O2/c1-33-12-19(15-3-5-18(25)17(11-15)24(26,27)28)32-22(33)14-7-9-34(10-8-14)23-16(4-6-20(35)36-2)21(29)30-13-31-23/h3-6,11-14H,7-10H2,1-2H3,(H2,29,30,31)/b6-4+
• InChIKey: UXEVRRCHHMGRKC-GQCTYLIASA-N
• XLogP: 4.19
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate (CID 89445535) is methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate is COC(=O)/C=C/c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C)CC1.

What is the InChIKey of methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate?

The InChIKey is UXEVRRCHHMGRKC-GQCTYLIASA-N. The full InChI is InChI=1S/C24H24F4N6O2/c1-33-12-19(15-3-5-18(25)17(11-15)24(26,27)28)32-22(33)14-7-9-34(10-8-14)23-16(4-6-20(35)36-2)21(29)30-13-31-23/h3-6,11-14H,7-10H2,1-2H3,(H2,29,30,31)/b6-4+.

What are the key properties of methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate?

methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate has a molecular weight of 504.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 89445535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).