6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C39H31F3N2OS — CID 169025606

IUPAC6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILESCc1cc(Oc2cc(C)cc(-c3nccc4c3Sc3cc(CC(C)(C)C(F)(F)F)cc5cccc-4c35)c2)cc(-c2ccccn2)c1
InChIInChI=1S/C39H31F3N2OS/c1-23-14-27(33-10-5-6-12-43-33)20-29(16-23)45-30-17-24(2)15-28(21-30)36-37-32(11-13-44-36)31-9-7-8-26-18-25(19-34(46-37)35(26)31)22-38(3,4)39(40,41)42/h5-21H,22H2,1-4H3
InChIKeyVQPGVYUEHLMUSI-UHFFFAOYSA-N
MW632.75 g/mol
LogP11.64
Rot. Bonds6

About 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 169025606) has the molecular formula C39H31F3N2OS and a molecular weight of 632.75 g/mol. Its IUPAC name is 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

Molecular Properties

Compound Name6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
PubChem CID169025606
Molecular FormulaC39H31F3N2OS
Molecular Weight632.75 g/mol
Exact Mass632.21
IUPAC Name6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILESCc1cc(Oc2cc(C)cc(-c3nccc4c3Sc3cc(CC(C)(C)C(F)(F)F)cc5cccc-4c35)c2)cc(-c2ccccn2)c1
InChIInChI=1S/C39H31F3N2OS/c1-23-14-27(33-10-5-6-12-43-33)20-29(16-23)45-30-17-24(2)15-28(21-30)36-37-32(11-13-44-36)31-9-7-8-26-18-25(19-34(46-37)35(26)31)22-38(3,4)39(40,41)42/h5-21H,22H2,1-4H3
InChIKeyVQPGVYUEHLMUSI-UHFFFAOYSA-N
XLogP11.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene with MolForge

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Related Compounds

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CID 25101231
3-Methyl-4-[3-(4-methylsulfanylpyridin-2-yl)oxyphenyl]-8-(trifluoromethyl)quinoline
CID 68877972
5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine
CID 68878886
7-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine
CID 68879250
3-Methyl-4-[3-(2-methylsulfanylpyridin-4-yl)oxyphenyl]-8-(trifluoromethyl)quinoline
CID 68879381
6-(Benzylthio)-1-(2-methoxy-4-(trifluoromethyl)phenyl)isoquinoline
CID 86687418
2-(6-Fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyridine
CID 88923680
2-(6-Fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine
CID 88923797
6-(4-Methylphenyl)sulfanyl-1-[6-[2-(trifluoromethoxy)phenyl]hexyl]isoquinoline
CID 139662169
3-(3-Methylphenyl)sulfanyl-5-[5-[(5-methyl-2-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]pyridine
CID 141955784
4-[3-(3-Piperidin-4-ylsulfanylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 143659734

Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The IUPAC name of 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 169025606) is 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.
What is the SMILES notation for 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The canonical SMILES for 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is Cc1cc(Oc2cc(C)cc(-c3nccc4c3Sc3cc(CC(C)(C)C(F)(F)F)cc5cccc-4c35)c2)cc(-c2ccccn2)c1.
What is the InChIKey of 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The InChIKey is VQPGVYUEHLMUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F3N2OS/c1-23-14-27(33-10-5-6-12-43-33)20-29(16-23)45-30-17-24(2)15-28(21-30)36-37-32(11-13-44-36)31-9-7-8-26-18-25(19-34(46-37)35(26)31)22-38(3,4)39(40,41)42/h5-21H,22H2,1-4H3.
What are the key properties of 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene has a molecular weight of 632.75 g/mol, XLogP of 11.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is sourced from PubChem (CID 169025606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).