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

C31H27F3N8O3 — CID 135151492

IUPAC1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc(C2CN(Cc3ncco3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
InChIInChI=1S/C31H27F3N8O3/c1-44-29-20(14-19-6-2-3-7-21(19)38-29)23-15-36-28(37-23)25-16-40(17-26-35-10-13-45-26)11-12-41(25)27(43)18-42-24-9-5-4-8-22(24)39-30(42)31(32,33)34/h2-10,13-15,25H,11-12,16-18H2,1H3,(H,36,37)
InChIKeyHIGLMHOBUPBIHN-UHFFFAOYSA-N
MW616.60 g/mol
LogP5.08
Rot. Bonds7

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

1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 135151492) has the molecular formula C31H27F3N8O3 and a molecular weight of 616.60 g/mol. Its IUPAC name is 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-oxazol-2-ylmethyl)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-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID135151492
Molecular FormulaC31H27F3N8O3
Molecular Weight616.60 g/mol
Exact Mass616.22
IUPAC Name1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc(C2CN(Cc3ncco3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
InChIInChI=1S/C31H27F3N8O3/c1-44-29-20(14-19-6-2-3-7-21(19)38-29)23-15-36-28(37-23)25-16-40(17-26-35-10-13-45-26)11-12-41(25)27(43)18-42-24-9-5-4-8-22(24)39-30(42)31(32,33)34/h2-10,13-15,25H,11-12,16-18H2,1H3,(H,36,37)
InChIKeyHIGLMHOBUPBIHN-UHFFFAOYSA-N
XLogP5.08
TPSA118.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone with MolForge

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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-(1,3-oxazol-2-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-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 135151492) is 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-oxazol-2-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-(1,3-oxazol-2-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-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(Cc3ncco3)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-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is HIGLMHOBUPBIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N8O3/c1-44-29-20(14-19-6-2-3-7-21(19)38-29)23-15-36-28(37-23)25-16-40(17-26-35-10-13-45-26)11-12-41(25)27(43)18-42-24-9-5-4-8-22(24)39-30(42)31(32,33)34/h2-10,13-15,25H,11-12,16-18H2,1H3,(H,36,37).
What are the key properties of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 616.60 g/mol, XLogP of 5.08, 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-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 135151492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).