2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide

C₂₂H₂₇FN₄O₂ — CID 110092685

About 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide

2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide (PubChem CID 110092685) has the molecular formula C₂₂H₂₇FN₄O₂ and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide
• PubChem CID: 110092685
• Molecular Formula: C₂₂H₂₇FN₄O₂
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.21
• IUPAC Name: 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide
• SMILES: CNC(=O)c1[nH]c(C2CCN(CC3=CCCOC3)CC2)nc1-c1ccc(F)cc1
• InChI: InChI=1S/C22H27FN4O2/c1-24-22(28)20-19(16-4-6-18(23)7-5-16)25-21(26-20)17-8-10-27(11-9-17)13-15-3-2-12-29-14-15/h3-7,17H,2,8-14H2,1H3,(H,24,28)(H,25,26)
• InChIKey: IVEVKUUAIOUFJF-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide?

The IUPAC name of 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide (CID 110092685) is 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide.

What is the SMILES notation for 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide?

The canonical SMILES for 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide is CNC(=O)c1[nH]c(C2CCN(CC3=CCCOC3)CC2)nc1-c1ccc(F)cc1.

What is the InChIKey of 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide?

The InChIKey is IVEVKUUAIOUFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-24-22(28)20-19(16-4-6-18(23)7-5-16)25-21(26-20)17-8-10-27(11-9-17)13-15-3-2-12-29-14-15/h3-7,17H,2,8-14H2,1H3,(H,24,28)(H,25,26).

What are the key properties of 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide?

2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]-4-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 110092685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110092685 — identifiers, structure, computed properties (public domain)

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