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

C39H26F6N2O5S2 — CID 87787341

IUPACbis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(=O)c3cc(C(F)(F)F)cc(-c4ccc(S(C)(=O)=O)cc4)c3-c3ccccn3)c2-c2ccccn2)cc1
InChIInChI=1S/C39H26F6N2O5S2/c1-53(49,50)27-13-9-23(10-14-27)29-19-25(38(40,41)42)21-31(35(29)33-7-3-5-17-46-33)37(48)32-22-26(39(43,44)45)20-30(36(32)34-8-4-6-18-47-34)24-11-15-28(16-12-24)54(2,51)52/h3-22H,1-2H3
InChIKeyRXEXLNVRRNJQSY-UHFFFAOYSA-N
MW780.77 g/mol
LogP9.22
Rot. Bonds8

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

bis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone (PubChem CID 87787341) has the molecular formula C39H26F6N2O5S2 and a molecular weight of 780.77 g/mol. Its IUPAC name is bis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone
PubChem CID87787341
Molecular FormulaC39H26F6N2O5S2
Molecular Weight780.77 g/mol
Exact Mass780.12
IUPAC Namebis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(=O)c3cc(C(F)(F)F)cc(-c4ccc(S(C)(=O)=O)cc4)c3-c3ccccn3)c2-c2ccccn2)cc1
InChIInChI=1S/C39H26F6N2O5S2/c1-53(49,50)27-13-9-23(10-14-27)29-19-25(38(40,41)42)21-31(35(29)33-7-3-5-17-46-33)37(48)32-22-26(39(43,44)45)20-30(36(32)34-8-4-6-18-47-34)24-11-15-28(16-12-24)54(2,51)52/h3-22H,1-2H3
InChIKeyRXEXLNVRRNJQSY-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

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Related Compounds

2-(4-(Methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)-1-(pyridin-3-yl)propan-1-one
CID 10167862
1-(4-Fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)propan-1-one
CID 10168172
3-(4-(Methylsulfonyl)phenyl)-5-(trifluoromethyl)(2-pyridyl) phenyl ketone
CID 11211879
N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 5188459
Agn-PC-0nic4K
CID 12277869
1-(4-Fluoro-phenyl)-3-{3-[6-(1-methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-phenyl}-2-(4-methanesulfonyl-phenyl)-2-methyl-propan-1-one
CID 10282979
1-Isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
CID 58198371
(3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
CID 58291992
(3S)-1-[4-[[4-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
CID 58292154
(2,4-Difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone
CID 59718548
(2,5-Difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone
CID 59718607
(5-Methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853712

Frequently Asked Questions

What is the IUPAC name of bis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of bis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone (CID 87787341) is bis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for bis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for bis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(=O)c3cc(C(F)(F)F)cc(-c4ccc(S(C)(=O)=O)cc4)c3-c3ccccn3)c2-c2ccccn2)cc1.
What is the InChIKey of bis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is RXEXLNVRRNJQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26F6N2O5S2/c1-53(49,50)27-13-9-23(10-14-27)29-19-25(38(40,41)42)21-31(35(29)33-7-3-5-17-46-33)37(48)32-22-26(39(43,44)45)20-30(36(32)34-8-4-6-18-47-34)24-11-15-28(16-12-24)54(2,51)52/h3-22H,1-2H3.
What are the key properties of bis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone?
bis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)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[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 87787341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).