1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C32H32F3N7O3 — CID 135151488

About 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 135151488) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• PubChem CID: 135151488
• Molecular Formula: C32H32F3N7O3
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.25
• IUPAC Name: 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C[C@H]3CCOC3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
• InChI: InChI=1S/C32H32F3N7O3/c1-44-30-22(14-21-6-2-3-7-23(21)38-30)25-15-36-29(37-25)27-17-40(16-20-10-13-45-19-20)11-12-41(27)28(43)18-42-26-9-5-4-8-24(26)39-31(42)32(33,34)35/h2-9,14-15,20,27H,10-13,16-19H2,1H3,(H,36,37)/t20-,27+/m1/s1
• InChIKey: IAHKPLOUMBSYJW-HRFSGMKKSA-N
• XLogP: 4.92
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 135151488) is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

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

The canonical SMILES for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C[C@H]3CCOC3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1.

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

The InChIKey is IAHKPLOUMBSYJW-HRFSGMKKSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c1-44-30-22(14-21-6-2-3-7-23(21)38-30)25-15-36-29(37-25)27-17-40(16-20-10-13-45-19-20)11-12-41(27)28(43)18-42-26-9-5-4-8-24(26)39-31(42)32(33,34)35/h2-9,14-15,20,27H,10-13,16-19H2,1H3,(H,36,37)/t20-,27+/m1/s1.

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

1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 619.65 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 135151488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).