1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)

C27H24F4N5O2Rb — CID 170576658

About 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)

1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+) (PubChem CID 170576658) has the molecular formula C27H24F4N5O2Rb and a molecular weight of 611.98 g/mol. Its IUPAC name is 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+).

Molecular Properties

• Compound Name: 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)
• PubChem CID: 170576658
• Molecular Formula: C27H24F4N5O2Rb
• Molecular Weight: 611.98 g/mol
• Exact Mass: 611.10
• IUPAC Name: 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)
• SMILES: [CH2-]NC(=O)C1(c2cnc(-c3cccnc3OCC)c(F)c2)CCN(c2ccc(C(F)(F)F)cc2C#N)CC1.[Rb+]
• InChI: InChI=1S/C27H24F4N5O2.Rb/c1-3-38-24-20(5-4-10-34-24)23-21(28)14-19(16-35-23)26(25(37)33-2)8-11-36(12-9-26)22-7-6-18(27(29,30)31)13-17(22)15-32;/h4-7,10,13-14,16H,2-3,8-9,11-12H2,1H3,(H,33,37);/q-1;+1
• InChIKey: QNMMAEBYGTWQNV-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.98
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)?

The IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+) (CID 170576658) is 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+).

What is the SMILES notation for 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)?

The canonical SMILES for 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+) is [CH2-]NC(=O)C1(c2cnc(-c3cccnc3OCC)c(F)c2)CCN(c2ccc(C(F)(F)F)cc2C#N)CC1.[Rb+].

What is the InChIKey of 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)?

The InChIKey is QNMMAEBYGTWQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N5O2.Rb/c1-3-38-24-20(5-4-10-34-24)23-21(28)14-19(16-35-23)26(25(37)33-2)8-11-36(12-9-26)22-7-6-18(27(29,30)31)13-17(22)15-32;/h4-7,10,13-14,16H,2-3,8-9,11-12H2,1H3,(H,33,37);/q-1;+1.

What are the key properties of 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)?

1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+) has a molecular weight of 611.98 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+) is sourced from PubChem (CID 170576658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).