1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C33H31F3N8O4 — CID 146449524

IUPAC1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CCc4cnoc4)CC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C33H31F3N8O4/c1-46-22-7-8-25-27(14-22)44(32(41-25)33(34,35)36)18-29(45)43-12-11-42(10-9-20-15-38-48-19-20)17-28(43)30-37-16-26(39-30)23-13-21-5-3-4-6-24(21)40-31(23)47-2/h3-8,13-16,19,28H,9-12,17-18H2,1-2H3,(H,37,39)
InChIKeyDVPIXOZUKUKQKV-UHFFFAOYSA-N
MW660.66 g/mol
LogP5.13
Rot. Bonds9

About 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 146449524) has the molecular formula C33H31F3N8O4 and a molecular weight of 660.66 g/mol. Its IUPAC name is 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID146449524
Molecular FormulaC33H31F3N8O4
Molecular Weight660.66 g/mol
Exact Mass660.24
IUPAC Name1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CCc4cnoc4)CC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C33H31F3N8O4/c1-46-22-7-8-25-27(14-22)44(32(41-25)33(34,35)36)18-29(45)43-12-11-42(10-9-20-15-38-48-19-20)17-28(43)30-37-16-26(39-30)23-13-21-5-3-4-6-24(21)40-31(23)47-2/h3-8,13-16,19,28H,9-12,17-18H2,1-2H3,(H,37,39)
InChIKeyDVPIXOZUKUKQKV-UHFFFAOYSA-N
XLogP5.13
TPSA127.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 146449524) is 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CCc4cnoc4)CC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.
What is the InChIKey of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is DVPIXOZUKUKQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O4/c1-46-22-7-8-25-27(14-22)44(32(41-25)33(34,35)36)18-29(45)43-12-11-42(10-9-20-15-38-48-19-20)17-28(43)30-37-16-26(39-30)23-13-21-5-3-4-6-24(21)40-31(23)47-2/h3-8,13-16,19,28H,9-12,17-18H2,1-2H3,(H,37,39).
What are the key properties of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 660.66 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 146449524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).