3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole

C26H31F3N6O3 — CID 147698588

IUPAC3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2noc(N3CCN(CC(F)(F)F)C4(CCN(c5ccnc(C)c5)CC4)C3)n2)c1
InChIInChI=1S/C26H31F3N6O3/c1-18-12-20(4-7-30-18)33-8-5-25(6-9-33)16-34(10-11-35(25)17-26(27,28)29)24-31-23(32-38-24)19-13-21(36-2)15-22(14-19)37-3/h4,7,12-15H,5-6,8-11,16-17H2,1-3H3
InChIKeyGSKFJVCZFGAKFL-UHFFFAOYSA-N
MW532.57 g/mol
LogP4.18
Rot. Bonds6

About 3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole

3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole (PubChem CID 147698588) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole
PubChem CID147698588
Molecular FormulaC26H31F3N6O3
Molecular Weight532.57 g/mol
Exact Mass532.24
IUPAC Name3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2noc(N3CCN(CC(F)(F)F)C4(CCN(c5ccnc(C)c5)CC4)C3)n2)c1
InChIInChI=1S/C26H31F3N6O3/c1-18-12-20(4-7-30-18)33-8-5-25(6-9-33)16-34(10-11-35(25)17-26(27,28)29)24-31-23(32-38-24)19-13-21(36-2)15-22(14-19)37-3/h4,7,12-15H,5-6,8-11,16-17H2,1-3H3
InChIKeyGSKFJVCZFGAKFL-UHFFFAOYSA-N
XLogP4.18
TPSA79.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole (CID 147698588) is 3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole is COc1cc(OC)cc(-c2noc(N3CCN(CC(F)(F)F)C4(CCN(c5ccnc(C)c5)CC4)C3)n2)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole?
The InChIKey is GSKFJVCZFGAKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-18-12-20(4-7-30-18)33-8-5-25(6-9-33)16-34(10-11-35(25)17-26(27,28)29)24-31-23(32-38-24)19-13-21(36-2)15-22(14-19)37-3/h4,7,12-15H,5-6,8-11,16-17H2,1-3H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole?
3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole has a molecular weight of 532.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-5-[9-(2-methyl-4-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 147698588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).