3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine

C40H26F10N2O4S — CID 91179421

IUPAC3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine
SMILESCc1ccc(-c2ccncc2-c2cc(F)c(CS(=O)(=O)Cc3cc(F)c(-c4cnccc4-c4ccc(C)c(OC(F)(F)F)c4)cc3F)cc2F)cc1OC(F)(F)F
InChIInChI=1S/C40H26F10N2O4S/c1-21-3-5-23(13-37(21)55-39(45,46)47)27-7-9-51-17-31(27)29-15-33(41)25(11-35(29)43)19-57(53,54)20-26-12-36(44)30(16-34(26)42)32-18-52-10-8-28(32)24-6-4-22(2)38(14-24)56-40(48,49)50/h3-18H,19-20H2,1-2H3
InChIKeyZIOVYHLIKSOBFU-UHFFFAOYSA-N
MW820.71 g/mol
LogP11.23
Rot. Bonds10

About 3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine

3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine (PubChem CID 91179421) has the molecular formula C40H26F10N2O4S and a molecular weight of 820.71 g/mol. Its IUPAC name is 3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine
PubChem CID91179421
Molecular FormulaC40H26F10N2O4S
Molecular Weight820.71 g/mol
Exact Mass820.15
IUPAC Name3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine
SMILESCc1ccc(-c2ccncc2-c2cc(F)c(CS(=O)(=O)Cc3cc(F)c(-c4cnccc4-c4ccc(C)c(OC(F)(F)F)c4)cc3F)cc2F)cc1OC(F)(F)F
InChIInChI=1S/C40H26F10N2O4S/c1-21-3-5-23(13-37(21)55-39(45,46)47)27-7-9-51-17-31(27)29-15-33(41)25(11-35(29)43)19-57(53,54)20-26-12-36(44)30(16-34(26)42)32-18-52-10-8-28(32)24-6-4-22(2)38(14-24)56-40(48,49)50/h3-18H,19-20H2,1-2H3
InChIKeyZIOVYHLIKSOBFU-UHFFFAOYSA-N
XLogP11.23
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.71
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine with MolForge

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Related Compounds

1-[4-[[3-(benzenesulfonylmethyl)-5-methylphenoxy]methyl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 168295864
3-(2,5-Difluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]pyridine
CID 22745725
3-(2,5-Difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine
CID 22745986
3-(3,5-Difluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]pyridine
CID 22746091
3-(2,5-Difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine
CID 22746261
3-(3,5-Difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine
CID 22746705
3-(3,5-Difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine
CID 22746941
3-(2,5-Difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]pyridine
CID 22746953
3-(3,5-Difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]pyridine
CID 22746966
N-tert-Butyl-3-[4-(3-methoxy-4-trifluoromethyl-phenyl)-6-methyl-[2,4']bipyridinyl-2'-yl]-benzenesulfonamide
CID 24759948
3-[4-(3-Methoxy-4-trifluoromethyl-phenyl)-6-methyl-[2,4']bipyridinyl-2'-yl]-benzenesulfonamide
CID 24759950
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide
CID 59192818

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine (CID 91179421) is 3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine is Cc1ccc(-c2ccncc2-c2cc(F)c(CS(=O)(=O)Cc3cc(F)c(-c4cnccc4-c4ccc(C)c(OC(F)(F)F)c4)cc3F)cc2F)cc1OC(F)(F)F.
What is the InChIKey of 3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is ZIOVYHLIKSOBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F10N2O4S/c1-21-3-5-23(13-37(21)55-39(45,46)47)27-7-9-51-17-31(27)29-15-33(41)25(11-35(29)43)19-57(53,54)20-26-12-36(44)30(16-34(26)42)32-18-52-10-8-28(32)24-6-4-22(2)38(14-24)56-40(48,49)50/h3-18H,19-20H2,1-2H3.
What are the key properties of 3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine?
3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 820.71 g/mol, XLogP of 11.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2,5-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-2,5-difluorophenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 91179421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).