1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C32H28F3N9O2 — CID 135151579

About 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 135151579) has the molecular formula C32H28F3N9O2 and a molecular weight of 627.63 g/mol. Its IUPAC name is 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• PubChem CID: 135151579
• Molecular Formula: C32H28F3N9O2
• Molecular Weight: 627.63 g/mol
• Exact Mass: 627.23
• IUPAC Name: 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(Cc3cncnc3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
• InChI: InChI=1S/C32H28F3N9O2/c1-46-30-22(12-21-6-2-3-7-23(21)40-30)25-15-38-29(39-25)27-17-42(16-20-13-36-19-37-14-20)10-11-43(27)28(45)18-44-26-9-5-4-8-24(26)41-31(44)32(33,34)35/h2-9,12-15,19,27H,10-11,16-18H2,1H3,(H,38,39)
• InChIKey: QNZMUKCDZPTJBA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 117.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The IUPAC name of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 135151579) is 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

What is the SMILES notation for 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The canonical SMILES for 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(Cc3cncnc3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1.

What is the InChIKey of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The InChIKey is QNZMUKCDZPTJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N9O2/c1-46-30-22(12-21-6-2-3-7-23(21)40-30)25-15-38-29(39-25)27-17-42(16-20-13-36-19-37-14-20)10-11-43(27)28(45)18-44-26-9-5-4-8-24(26)41-31(44)32(33,34)35/h2-9,12-15,19,27H,10-11,16-18H2,1H3,(H,38,39).

What are the key properties of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 627.63 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 135151579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).