3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine

C40H26F10N2O4S — CID 91015891

IUPAC3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine
SMILESCc1cc(-c2ccncc2-c2cc(F)c(CS(=O)(=O)Cc3c(F)cc(-c4cnccc4-c4ccc(OC(F)(F)F)c(C)c4)cc3F)c(F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C40H26F10N2O4S/c1-21-11-23(3-5-37(21)55-39(45,46)47)27-7-9-51-17-29(27)25-13-33(41)31(34(42)14-25)19-57(53,54)20-32-35(43)15-26(16-36(32)44)30-18-52-10-8-28(30)24-4-6-38(22(2)12-24)56-40(48,49)50/h3-18H,19-20H2,1-2H3
InChIKeyHHQYCTBFVCQMQJ-UHFFFAOYSA-N
MW820.71 g/mol
LogP11.23
Rot. Bonds10

About 3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine

3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine (PubChem CID 91015891) has the molecular formula C40H26F10N2O4S and a molecular weight of 820.71 g/mol. Its IUPAC name is 3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine
PubChem CID91015891
Molecular FormulaC40H26F10N2O4S
Molecular Weight820.71 g/mol
Exact Mass820.15
IUPAC Name3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine
SMILESCc1cc(-c2ccncc2-c2cc(F)c(CS(=O)(=O)Cc3c(F)cc(-c4cnccc4-c4ccc(OC(F)(F)F)c(C)c4)cc3F)c(F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C40H26F10N2O4S/c1-21-11-23(3-5-37(21)55-39(45,46)47)27-7-9-51-17-29(27)25-13-33(41)31(34(42)14-25)19-57(53,54)20-32-35(43)15-26(16-36(32)44)30-18-52-10-8-28(30)24-4-6-38(22(2)12-24)56-40(48,49)50/h3-18H,19-20H2,1-2H3
InChIKeyHHQYCTBFVCQMQJ-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-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine with MolForge

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Related Compounds

Tert-butyl 6-[4-(pyridin-3-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081448
Tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081449
(1,1,1-Trifluoro-2-methylpropan-2-yl) 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 140253894
1,1,1,3,3,3-Hexafluoropropan-2-yl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 140253898
2,2,2-Trifluoroethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 140254101
CID 102361261
CID 102361261
[(2S)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 145984643
3-(2,5-Difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine
CID 22745986
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine (CID 91015891) is 3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine is Cc1cc(-c2ccncc2-c2cc(F)c(CS(=O)(=O)Cc3c(F)cc(-c4cnccc4-c4ccc(OC(F)(F)F)c(C)c4)cc3F)c(F)c2)ccc1OC(F)(F)F.
What is the InChIKey of 3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is HHQYCTBFVCQMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F10N2O4S/c1-21-11-23(3-5-37(21)55-39(45,46)47)27-7-9-51-17-29(27)25-13-33(41)31(34(42)14-25)19-57(53,54)20-32-35(43)15-26(16-36(32)44)30-18-52-10-8-28(30)24-4-6-38(22(2)12-24)56-40(48,49)50/h3-18H,19-20H2,1-2H3.
What are the key properties of 3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine?
3-[4-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(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-[[2,6-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methylsulfonylmethyl]-3,5-difluorophenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 91015891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).