2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine

C27H26F3N3O2 — CID 162564900

IUPAC2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine
SMILESCN1OC2(CCc3ccccc3CCCc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)N=C1N
InChIInChI=1S/C27H26F3N3O2/c1-33-25(31)32-26(35-33)15-14-19-7-3-2-6-18(19)8-4-9-20-12-13-22(17-24(20)26)21-10-5-11-23(16-21)34-27(28,29)30/h2-3,5-7,10-13,16-17H,4,8-9,14-15H2,1H3,(H2,31,32)
InChIKeyHRDWPJUIZOUAFN-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.72
Rot. Bonds2

About 2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine

2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine (PubChem CID 162564900) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine.

Molecular Properties

Compound Name2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine
PubChem CID162564900
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine
SMILESCN1OC2(CCc3ccccc3CCCc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)N=C1N
InChIInChI=1S/C27H26F3N3O2/c1-33-25(31)32-26(35-33)15-14-19-7-3-2-6-18(19)8-4-9-20-12-13-22(17-24(20)26)21-10-5-11-23(16-21)34-27(28,29)30/h2-3,5-7,10-13,16-17H,4,8-9,14-15H2,1H3,(H2,31,32)
InChIKeyHRDWPJUIZOUAFN-UHFFFAOYSA-N
XLogP5.72
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine with MolForge

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Related Compounds

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2-[2-[5-[2-Methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethyl]guanidine
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2-[[5-[2-Methoxy-4-(trifluoromethyl)phenyl]naphthalen-1-yl]methyl]guanidine
CID 70652870
3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine
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1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile
CID 16731086
4-[4-(difluoromethoxy)-2-methylphenyl]-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-amine
CID 44193302
4-phenyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]-5H-1,3-oxazol-2-amine
CID 57825092
3-methoxy-5-methyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4H-imidazol-2-amine
CID 57911555
3,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4H-imidazol-2-amine
CID 57911566
CID 58424235
CID 58424235
5-[3-(2-fluoro-5-methoxyphenyl)phenyl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine
CID 59262449
2,5-dimethyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]-6H-1,2,4-oxadiazin-3-amine
CID 59262507

Frequently Asked Questions

What is the IUPAC name of 2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine?
The IUPAC name of 2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine (CID 162564900) is 2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine.
What is the SMILES notation for 2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine?
The canonical SMILES for 2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine is CN1OC2(CCc3ccccc3CCCc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)N=C1N.
What is the InChIKey of 2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine?
The InChIKey is HRDWPJUIZOUAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-33-25(31)32-26(35-33)15-14-19-7-3-2-6-18(19)8-4-9-20-12-13-22(17-24(20)26)21-10-5-11-23(16-21)34-27(28,29)30/h2-3,5-7,10-13,16-17H,4,8-9,14-15H2,1H3,(H2,31,32).
What are the key properties of 2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine?
2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine has a molecular weight of 481.52 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-17'-[3-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine is sourced from PubChem (CID 162564900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).