5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one

C23H23F3N2O4S — CID 127028355

IUPAC5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(SC(F)(F)F)cc4)CC3)oc2c1
InChIInChI=1S/C23H23F3N2O4S/c1-30-16-11-19(31-2)22-18(29)13-21(32-20(22)12-16)28-9-7-27(8-10-28)14-15-3-5-17(6-4-15)33-23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyNMYZIYGOQKSRJI-UHFFFAOYSA-N
MW480.51 g/mol
LogP4.74
Rot. Bonds6

About 5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one

5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one (PubChem CID 127028355) has the molecular formula C23H23F3N2O4S and a molecular weight of 480.51 g/mol. Its IUPAC name is 5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one.

Molecular Properties

Compound Name5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one
PubChem CID127028355
Molecular FormulaC23H23F3N2O4S
Molecular Weight480.51 g/mol
Exact Mass480.13
IUPAC Name5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(SC(F)(F)F)cc4)CC3)oc2c1
InChIInChI=1S/C23H23F3N2O4S/c1-30-16-11-19(31-2)22-18(29)13-21(32-20(22)12-16)28-9-7-27(8-10-28)14-15-3-5-17(6-4-15)33-23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyNMYZIYGOQKSRJI-UHFFFAOYSA-N
XLogP4.74
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one 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 5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one?
The IUPAC name of 5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one (CID 127028355) is 5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one.
What is the SMILES notation for 5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one?
The canonical SMILES for 5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one is COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(SC(F)(F)F)cc4)CC3)oc2c1.
What is the InChIKey of 5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one?
The InChIKey is NMYZIYGOQKSRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4S/c1-30-16-11-19(31-2)22-18(29)13-21(32-20(22)12-16)28-9-7-27(8-10-28)14-15-3-5-17(6-4-15)33-23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one?
5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one has a molecular weight of 480.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one is sourced from PubChem (CID 127028355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).