2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline

C27H21F3N2O2 — CID 51360002

IUPAC2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline
SMILESCOc1ccc(-c2nc3c4ccccc4ccn3c2Cc2ccccc2C(F)(F)F)cc1OC
InChIInChI=1S/C27H21F3N2O2/c1-33-23-12-11-19(16-24(23)34-2)25-22(15-18-8-4-6-10-21(18)27(28,29)30)32-14-13-17-7-3-5-9-20(17)26(32)31-25/h3-14,16H,15H2,1-2H3
InChIKeyZBLZNHZRSFTZCM-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.78
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline

2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline (PubChem CID 51360002) has the molecular formula C27H21F3N2O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline
PubChem CID51360002
Molecular FormulaC27H21F3N2O2
Molecular Weight462.47 g/mol
Exact Mass462.16
IUPAC Name2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline
SMILESCOc1ccc(-c2nc3c4ccccc4ccn3c2Cc2ccccc2C(F)(F)F)cc1OC
InChIInChI=1S/C27H21F3N2O2/c1-33-23-12-11-19(16-24(23)34-2)25-22(15-18-8-4-6-10-21(18)27(28,29)30)32-14-13-17-7-3-5-9-20(17)26(32)31-25/h3-14,16H,15H2,1-2H3
InChIKeyZBLZNHZRSFTZCM-UHFFFAOYSA-N
XLogP6.78
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline (CID 51360002) is 2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline is COc1ccc(-c2nc3c4ccccc4ccn3c2Cc2ccccc2C(F)(F)F)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline?
The InChIKey is ZBLZNHZRSFTZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O2/c1-33-23-12-11-19(16-24(23)34-2)25-22(15-18-8-4-6-10-21(18)27(28,29)30)32-14-13-17-7-3-5-9-20(17)26(32)31-25/h3-14,16H,15H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline?
2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline has a molecular weight of 462.47 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline is sourced from PubChem (CID 51360002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).