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

C32H32F3N7O3 — CID 135151524

IUPAC1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc(C2CN(C3CCOCC3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
InChIInChI=1S/C32H32F3N7O3/c1-44-30-22(16-20-6-2-3-7-23(20)38-30)25-17-36-29(37-25)27-18-40(21-10-14-45-15-11-21)12-13-41(27)28(43)19-42-26-9-5-4-8-24(26)39-31(42)32(33,34)35/h2-9,16-17,21,27H,10-15,18-19H2,1H3,(H,36,37)
InChIKeyHEUYCGOGZZJGDF-UHFFFAOYSA-N
MW619.65 g/mol
LogP5.07
Rot. Bonds6

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

1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 135151524) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID135151524
Molecular FormulaC32H32F3N7O3
Molecular Weight619.65 g/mol
Exact Mass619.25
IUPAC Name1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc(C2CN(C3CCOCC3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
InChIInChI=1S/C32H32F3N7O3/c1-44-30-22(16-20-6-2-3-7-23(20)38-30)25-17-36-29(37-25)27-18-40(21-10-14-45-15-11-21)12-13-41(27)28(43)19-42-26-9-5-4-8-24(26)39-31(42)32(33,34)35/h2-9,16-17,21,27H,10-15,18-19H2,1H3,(H,36,37)
InChIKeyHEUYCGOGZZJGDF-UHFFFAOYSA-N
XLogP5.07
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)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-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 135151524) is 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)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-(oxan-4-yl)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-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(C3CCOCC3)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-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is HEUYCGOGZZJGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c1-44-30-22(16-20-6-2-3-7-23(20)38-30)25-17-36-29(37-25)27-18-40(21-10-14-45-15-11-21)12-13-41(27)28(43)19-42-26-9-5-4-8-24(26)39-31(42)32(33,34)35/h2-9,16-17,21,27H,10-15,18-19H2,1H3,(H,36,37).
What are the key properties of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 619.65 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 135151524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).