1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene

C21H16F6O2S — CID 23370383

IUPAC1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
SMILESCC1(C(F)(F)F)C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(C)(=O)=O)cc2)=C1
InChIInChI=1S/C21H16F6O2S/c1-19(21(25,26)27)11-17(13-3-7-15(8-4-13)20(22,23)24)18(12-19)14-5-9-16(10-6-14)30(2,28)29/h3-12H,1-2H3
InChIKeySWKUSHZCDXRDKE-UHFFFAOYSA-N
MW446.41 g/mol
LogP6.16
Rot. Bonds3

About 1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene

1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene (PubChem CID 23370383) has the molecular formula C21H16F6O2S and a molecular weight of 446.41 g/mol. Its IUPAC name is 1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
PubChem CID23370383
Molecular FormulaC21H16F6O2S
Molecular Weight446.41 g/mol
Exact Mass446.08
IUPAC Name1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
SMILESCC1(C(F)(F)F)C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(C)(=O)=O)cc2)=C1
InChIInChI=1S/C21H16F6O2S/c1-19(21(25,26)27)11-17(13-3-7-15(8-4-13)20(22,23)24)18(12-19)14-5-9-16(10-6-14)30(2,28)29/h3-12H,1-2H3
InChIKeySWKUSHZCDXRDKE-UHFFFAOYSA-N
XLogP6.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-fluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370279
4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370457
2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine
CID 23370441
1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917692
1-[4-fluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917511
1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene
CID 23370580
dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate
CID 23370571
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
1-[2-(4-methylsulfonylphenyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 91052710
2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 16754337
6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22907677
4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine
CID 22907457

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene (CID 23370383) is 1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene is CC1(C(F)(F)F)C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(C)(=O)=O)cc2)=C1.
What is the InChIKey of 1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene?
The InChIKey is SWKUSHZCDXRDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6O2S/c1-19(21(25,26)27)11-17(13-3-7-15(8-4-13)20(22,23)24)18(12-19)14-5-9-16(10-6-14)30(2,28)29/h3-12H,1-2H3.
What are the key properties of 1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene?
1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene has a molecular weight of 446.41 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 23370383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).