2-methyl-17'-[3-(trifluoromethyl)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

C27H26F3N3O — CID 91068557

IUPAC2-methyl-17'-[3-(trifluoromethyl)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(C(F)(F)F)c4)cc32)N=C1N
InChIInChI=1S/C27H26F3N3O/c1-33-25(31)32-26(34-33)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)27(28,29)30/h2-3,5-7,10-13,16-17H,4,8-9,14-15H2,1H3,(H2,31,32)
InChIKeyFGOMIAOXUSPUQC-UHFFFAOYSA-N
MW465.52 g/mol
LogP5.84
Rot. Bonds1

About 2-methyl-17'-[3-(trifluoromethyl)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-(trifluoromethyl)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 91068557) has the molecular formula C27H26F3N3O and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-methyl-17'-[3-(trifluoromethyl)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-(trifluoromethyl)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 CID91068557
Molecular FormulaC27H26F3N3O
Molecular Weight465.52 g/mol
Exact Mass465.20
IUPAC Name2-methyl-17'-[3-(trifluoromethyl)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(C(F)(F)F)c4)cc32)N=C1N
InChIInChI=1S/C27H26F3N3O/c1-33-25(31)32-26(34-33)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)27(28,29)30/h2-3,5-7,10-13,16-17H,4,8-9,14-15H2,1H3,(H2,31,32)
InChIKeyFGOMIAOXUSPUQC-UHFFFAOYSA-N
XLogP5.84
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-17'-[3-(trifluoromethyl)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

CID 58197866
CID 58197866
5-[3-(3-Fluorophenyl)phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine
CID 59262532
5-[3-(4-Fluoro-3-methylphenyl)phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine
CID 89142804
17'-(3-Chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine
CID 91439785
CID 118592345
CID 118592345
3-(2-Methylphenyl)-5-[3-phenyl-5-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
CID 143910029
CID 46927172
CID 46927172
amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate
CID 143910322
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
2,5-Dimethyl-5-(3-phenylphenyl)-1,2,4-oxadiazol-3-amine
CID 58646313
2,5-Dimethyl-5-[3-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-amine
CID 89142803
5-[3-[3-(Iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine
CID 89391764

Frequently Asked Questions

What is the IUPAC name of 2-methyl-17'-[3-(trifluoromethyl)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-(trifluoromethyl)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 91068557) is 2-methyl-17'-[3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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(C(F)(F)F)c4)cc32)N=C1N.
What is the InChIKey of 2-methyl-17'-[3-(trifluoromethyl)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 FGOMIAOXUSPUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O/c1-33-25(31)32-26(34-33)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)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-(trifluoromethyl)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-(trifluoromethyl)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 465.52 g/mol, XLogP of 5.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-17'-[3-(trifluoromethyl)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 91068557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).