2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole

C26H28F3IN6O — CID 169238533

IUPAC2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)o2)nc(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C26H28F3IN6O/c1-16-13-20(32-24(31-16)36-10-2-3-17(15-36)26(27,28)29)23-34-33-22(37-23)19-5-4-18(30)14-21(19)35-11-8-25(6-7-25)9-12-35/h4-5,13-14,17H,2-3,6-12,15H2,1H3
InChIKeyJLOQFNKRGDODRI-UHFFFAOYSA-N
MW624.45 g/mol
LogP6.27
Rot. Bonds4

About 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole

2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole (PubChem CID 169238533) has the molecular formula C26H28F3IN6O and a molecular weight of 624.45 g/mol. Its IUPAC name is 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole
PubChem CID169238533
Molecular FormulaC26H28F3IN6O
Molecular Weight624.45 g/mol
Exact Mass624.13
IUPAC Name2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)o2)nc(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C26H28F3IN6O/c1-16-13-20(32-24(31-16)36-10-2-3-17(15-36)26(27,28)29)23-34-33-22(37-23)19-5-4-18(30)14-21(19)35-11-8-25(6-7-25)9-12-35/h4-5,13-14,17H,2-3,6-12,15H2,1H3
InChIKeyJLOQFNKRGDODRI-UHFFFAOYSA-N
XLogP6.27
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.45
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole (CID 169238533) is 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole is Cc1cc(-c2nnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)o2)nc(N2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole?
The InChIKey is JLOQFNKRGDODRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3IN6O/c1-16-13-20(32-24(31-16)36-10-2-3-17(15-36)26(27,28)29)23-34-33-22(37-23)19-5-4-18(30)14-21(19)35-11-8-25(6-7-25)9-12-35/h4-5,13-14,17H,2-3,6-12,15H2,1H3.
What are the key properties of 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole?
2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole has a molecular weight of 624.45 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 169238533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).