15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

C33H19F3N2OS — CID 164939697

IUPAC15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESFC(F)(F)c1cnc(-c2cccc(Oc3cccc(-c4ccccn4)c3)c2)c2sc3c4ccccc4ccc3c12
InChIInChI=1S/C33H19F3N2OS/c34-33(35,36)27-19-38-30(32-29(27)26-15-14-20-7-1-2-12-25(20)31(26)40-32)22-9-6-11-24(18-22)39-23-10-5-8-21(17-23)28-13-3-4-16-37-28/h1-19H
InChIKeyGYOSJKOFXILRSD-UHFFFAOYSA-N
MW548.59 g/mol
LogP10.14
Rot. Bonds4

About 15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (PubChem CID 164939697) has the molecular formula C33H19F3N2OS and a molecular weight of 548.59 g/mol. Its IUPAC name is 15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.

Molecular Properties

Compound Name15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
PubChem CID164939697
Molecular FormulaC33H19F3N2OS
Molecular Weight548.59 g/mol
Exact Mass548.12
IUPAC Name15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESFC(F)(F)c1cnc(-c2cccc(Oc3cccc(-c4ccccn4)c3)c2)c2sc3c4ccccc4ccc3c12
InChIInChI=1S/C33H19F3N2OS/c34-33(35,36)27-19-38-30(32-29(27)26-15-14-20-7-1-2-12-25(20)31(26)40-32)22-9-6-11-24(18-22)39-23-10-5-8-21(17-23)28-13-3-4-16-37-28/h1-19H
InChIKeyGYOSJKOFXILRSD-UHFFFAOYSA-N
XLogP10.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene with MolForge

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Related Compounds

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CID 169134114
2-(6-Fluorotriphenylen-2-yl)-5-phenoxathiin-4-ylpyridine
CID 88923680
2-(6-Fluorotriphenylen-2-yl)-5-phenoxathiin-2-ylpyridine
CID 88923797
3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]
CID 143670300
2-[6-[6-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole
CID 146335079
6-[5-(1,3-Difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335313
2-[4-[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole
CID 146335535
Platinum(2+);15-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 164939696
1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+)
CID 176623414
4-Phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline
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Frequently Asked Questions

What is the IUPAC name of 15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The IUPAC name of 15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (CID 164939697) is 15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.
What is the SMILES notation for 15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The canonical SMILES for 15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is FC(F)(F)c1cnc(-c2cccc(Oc3cccc(-c4ccccn4)c3)c2)c2sc3c4ccccc4ccc3c12.
What is the InChIKey of 15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The InChIKey is GYOSJKOFXILRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19F3N2OS/c34-33(35,36)27-19-38-30(32-29(27)26-15-14-20-7-1-2-12-25(20)31(26)40-32)22-9-6-11-24(18-22)39-23-10-5-8-21(17-23)28-13-3-4-16-37-28/h1-19H.
What are the key properties of 15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene has a molecular weight of 548.59 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-(3-pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is sourced from PubChem (CID 164939697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).