2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one

C29H25F5N2O4S — CID 51002537

IUPAC2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one
SMILESCS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(=O)C(c2ccc(F)c(F)c2)=C3c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H25F5N2O4S/c1-41(38,39)36-12-10-35(11-13-36)14-15-40-21-7-8-22-23(17-21)28(37)27(19-4-9-24(30)25(31)16-19)26(22)18-2-5-20(6-3-18)29(32,33)34/h2-9,16-17H,10-15H2,1H3
InChIKeyOAEVFLHATSTZMN-UHFFFAOYSA-N
MW592.59 g/mol
LogP5.09
Rot. Bonds7

About 2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one

2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one (PubChem CID 51002537) has the molecular formula C29H25F5N2O4S and a molecular weight of 592.59 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one
PubChem CID51002537
Molecular FormulaC29H25F5N2O4S
Molecular Weight592.59 g/mol
Exact Mass592.15
IUPAC Name2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one
SMILESCS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(=O)C(c2ccc(F)c(F)c2)=C3c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H25F5N2O4S/c1-41(38,39)36-12-10-35(11-13-36)14-15-40-21-7-8-22-23(17-21)28(37)27(19-4-9-24(30)25(31)16-19)26(22)18-2-5-20(6-3-18)29(32,33)34/h2-9,16-17H,10-15H2,1H3
InChIKeyOAEVFLHATSTZMN-UHFFFAOYSA-N
XLogP5.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one
CID 51001832
6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one
CID 51002538
2-(3,4-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-one
CID 51002326
3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one
CID 70314319
3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one
CID 51002191
3-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyridin-3-ylinden-1-one
CID 51002367
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
1-[2-(2-fluorophenoxy)ethyl]-4-methylsulfonylpiperazine
CID 110638324
2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]inden-1-one
CID 10341464
5-(2-morpholin-4-ylethoxy)-3-phenyl-2-pyridin-4-ylinden-1-one
CID 51002189
3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride
CID 70316114
1-methyl-4-[2-[[7-[2-(4-methylpiperazin-1-yl)ethoxy]-9H-fluoren-2-yl]oxy]ethyl]piperazine
CID 86567481

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one?
The IUPAC name of 2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one (CID 51002537) is 2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one is CS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(=O)C(c2ccc(F)c(F)c2)=C3c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one?
The InChIKey is OAEVFLHATSTZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N2O4S/c1-41(38,39)36-12-10-35(11-13-36)14-15-40-21-7-8-22-23(17-21)28(37)27(19-4-9-24(30)25(31)16-19)26(22)18-2-5-20(6-3-18)29(32,33)34/h2-9,16-17H,10-15H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one?
2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one has a molecular weight of 592.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethyl)phenyl]inden-1-one is sourced from PubChem (CID 51002537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).