4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide

C28H36F4N8O2 — CID 130255571

About 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide

4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide (PubChem CID 130255571) has the molecular formula C28H36F4N8O2 and a molecular weight of 592.64 g/mol. Its IUPAC name is 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide
• PubChem CID: 130255571
• Molecular Formula: C28H36F4N8O2
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.29
• IUPAC Name: 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide
• SMILES: CNC(=O)c1c(NC)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN(C)CCOC)CC1
• InChI: InChI=1S/C28H36F4N8O2/c1-33-24-23(27(41)34-2)26(36-17-35-24)39-9-7-18(8-10-39)25-37-22(16-40(25)12-11-38(3)13-14-42-4)19-5-6-21(29)20(15-19)28(30,31)32/h5-6,15-18H,7-14H2,1-4H3,(H,34,41)(H,33,35,36)
• InChIKey: KOIDYCZHADLWQT-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide?

The IUPAC name of 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide (CID 130255571) is 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide is CNC(=O)c1c(NC)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN(C)CCOC)CC1.

What is the InChIKey of 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide?

The InChIKey is KOIDYCZHADLWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4N8O2/c1-33-24-23(27(41)34-2)26(36-17-35-24)39-9-7-18(8-10-39)25-37-22(16-40(25)12-11-38(3)13-14-42-4)19-5-6-21(29)20(15-19)28(30,31)32/h5-6,15-18H,7-14H2,1-4H3,(H,34,41)(H,33,35,36).

What are the key properties of 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide?

4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide has a molecular weight of 592.64 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-N-methyl-6-(methylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 130255571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).