(2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide

C23H34F3N8O+ — CID 170258555

About (2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide

(2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 170258555) has the molecular formula C23H34F3N8O+ and a molecular weight of 495.57 g/mol. Its IUPAC name is (2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
• PubChem CID: 170258555
• Molecular Formula: C23H34F3N8O+
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.28
• IUPAC Name: (2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
• SMILES: C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)NC1CCN(Cc2c[n+](C)cn2C)CC1
• InChI: InChI=1S/C23H33F3N8O/c1-16-11-33(21-27-9-18(10-28-21)23(24,25)26)12-17(2)34(16)22(35)29-19-5-7-32(8-6-19)14-20-13-30(3)15-31(20)4/h9-10,13,15-17,19H,5-8,11-12,14H2,1-4H3/p+1/t16-,17+
• InChIKey: IYRCENTWFBYQBJ-CALCHBBNSA-O
• XLogP: 1.93
• TPSA: 73.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?

The IUPAC name of (2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (CID 170258555) is (2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for (2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?

The canonical SMILES for (2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)NC1CCN(Cc2c[n+](C)cn2C)CC1.

What is the InChIKey of (2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?

The InChIKey is IYRCENTWFBYQBJ-CALCHBBNSA-O. The full InChI is InChI=1S/C23H33F3N8O/c1-16-11-33(21-27-9-18(10-28-21)23(24,25)26)12-17(2)34(16)22(35)29-19-5-7-32(8-6-19)14-20-13-30(3)15-31(20)4/h9-10,13,15-17,19H,5-8,11-12,14H2,1-4H3/p+1/t16-,17+.

What are the key properties of (2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?

(2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 170258555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).