2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole

C34H33F3N4O — CID 90704749

About 2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole

2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole (PubChem CID 90704749) has the molecular formula C34H33F3N4O and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
• PubChem CID: 90704749
• Molecular Formula: C34H33F3N4O
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.26
• IUPAC Name: 2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
• SMILES: Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ncnc(C)c3Cc3ccc(C(F)(F)F)cc3)CCO4)cc2[nH]1
• InChI: InChI=1S/C34H33F3N4O/c1-20-14-27-16-25(26-6-10-30-32(18-26)41-22(3)40-30)7-11-33(27)42-13-12-24(20)17-31-29(21(2)38-19-39-31)15-23-4-8-28(9-5-23)34(35,36)37/h4-11,16,18-20,24H,12-15,17H2,1-3H3,(H,40,41)
• InChIKey: JNYGUBKVHCXVBO-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole?

The IUPAC name of 2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole (CID 90704749) is 2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole.

What is the SMILES notation for 2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole?

The canonical SMILES for 2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole is Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ncnc(C)c3Cc3ccc(C(F)(F)F)cc3)CCO4)cc2[nH]1.

What is the InChIKey of 2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole?

The InChIKey is JNYGUBKVHCXVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O/c1-20-14-27-16-25(26-6-10-30-32(18-26)41-22(3)40-30)7-11-33(27)42-13-12-24(20)17-31-29(21(2)38-19-39-31)15-23-4-8-28(9-5-23)34(35,36)37/h4-11,16,18-20,24H,12-15,17H2,1-3H3,(H,40,41).

What are the key properties of 2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole?

2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole has a molecular weight of 570.66 g/mol, XLogP of 8.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole is sourced from PubChem (CID 90704749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).