bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone

C39H26F6N2O5S2 — CID 87787342

IUPACbis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2-c2ccc(C(=O)c3ccc(-c4ncc(C(F)(F)F)cc4-c4ccc(S(C)(=O)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H26F6N2O5S2/c1-53(49,50)31-15-11-23(12-16-31)33-19-29(38(40,41)42)21-46-35(33)25-3-7-27(8-4-25)37(48)28-9-5-26(6-10-28)36-34(20-30(22-47-36)39(43,44)45)24-13-17-32(18-14-24)54(2,51)52/h3-22H,1-2H3
InChIKeyWKPNUMSFKJKMID-UHFFFAOYSA-N
MW780.77 g/mol
LogP9.22
Rot. Bonds8

About bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone

bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone (PubChem CID 87787342) has the molecular formula C39H26F6N2O5S2 and a molecular weight of 780.77 g/mol. Its IUPAC name is bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone
PubChem CID87787342
Molecular FormulaC39H26F6N2O5S2
Molecular Weight780.77 g/mol
Exact Mass780.12
IUPAC Namebis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2-c2ccc(C(=O)c3ccc(-c4ncc(C(F)(F)F)cc4-c4ccc(S(C)(=O)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H26F6N2O5S2/c1-53(49,50)31-15-11-23(12-16-31)33-19-29(38(40,41)42)21-46-35(33)25-3-7-27(8-4-25)37(48)28-9-5-26(6-10-28)36-34(20-30(22-47-36)39(43,44)45)24-13-17-32(18-14-24)54(2,51)52/h3-22H,1-2H3
InChIKeyWKPNUMSFKJKMID-UHFFFAOYSA-N
XLogP9.22
TPSA111.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.77
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone 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 bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone?
The IUPAC name of bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone (CID 87787342) is bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone.
What is the SMILES notation for bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone?
The canonical SMILES for bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2-c2ccc(C(=O)c3ccc(-c4ncc(C(F)(F)F)cc4-c4ccc(S(C)(=O)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone?
The InChIKey is WKPNUMSFKJKMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26F6N2O5S2/c1-53(49,50)31-15-11-23(12-16-31)33-19-29(38(40,41)42)21-46-35(33)25-3-7-27(8-4-25)37(48)28-9-5-26(6-10-28)36-34(20-30(22-47-36)39(43,44)45)24-13-17-32(18-14-24)54(2,51)52/h3-22H,1-2H3.
What are the key properties of bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone?
bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone has a molecular weight of 780.77 g/mol, XLogP of 9.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone is sourced from PubChem (CID 87787342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).