2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one

C42H51FN6O2 — CID 58579090

About 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one (PubChem CID 58579090) has the molecular formula C42H51FN6O2 and a molecular weight of 690.91 g/mol. Its IUPAC name is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one
• PubChem CID: 58579090
• Molecular Formula: C42H51FN6O2
• Molecular Weight: 690.91 g/mol
• Exact Mass: 690.41
• IUPAC Name: 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O
• InChI: InChI=1S/C42H51FN6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39(50)49-40(51)27-30-44-41(49)46(2)36-28-31-47(32-29-36)42-45-37-20-18-19-21-38(37)48(42)33-34-23-25-35(43)26-24-34/h4-5,7-8,10-11,13-14,18-21,23-27,30,36H,3,6,9,12,15-17,22,28-29,31-33H2,1-2H3/b5-4-,8-7-,11-10-,14-13-
• InChIKey: LUJNFWJOKTTXLS-GJDCDIHCSA-N
• XLogP: 8.89
• TPSA: 76.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.91
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one?

The IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one (CID 58579090) is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one.

What is the SMILES notation for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one?

The canonical SMILES for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O.

What is the InChIKey of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one?

The InChIKey is LUJNFWJOKTTXLS-GJDCDIHCSA-N. The full InChI is InChI=1S/C42H51FN6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39(50)49-40(51)27-30-44-41(49)46(2)36-28-31-47(32-29-36)42-45-37-20-18-19-21-38(37)48(42)33-34-23-25-35(43)26-24-34/h4-5,7-8,10-11,13-14,18-21,23-27,30,36H,3,6,9,12,15-17,22,28-29,31-33H2,1-2H3/b5-4-,8-7-,11-10-,14-13-.

What are the key properties of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one?

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one has a molecular weight of 690.91 g/mol, XLogP of 8.89, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one is sourced from PubChem (CID 58579090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).