8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane

C23H21F3N4O2 — CID 4277518

IUPAC8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1cccc(-c2cc(N3CCC4(CC3)OCCO4)nc(-c3ccccn3)n2)c1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)17-5-3-4-16(14-17)19-15-20(29-21(28-19)18-6-1-2-9-27-18)30-10-7-22(8-11-30)31-12-13-32-22/h1-6,9,14-15H,7-8,10-13H2
InChIKeyOACOYJXWDSOVTH-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.57
Rot. Bonds3

About 8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 4277518) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID4277518
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1cccc(-c2cc(N3CCC4(CC3)OCCO4)nc(-c3ccccn3)n2)c1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)17-5-3-4-16(14-17)19-15-20(29-21(28-19)18-6-1-2-9-27-18)30-10-7-22(8-11-30)31-12-13-32-22/h1-6,9,14-15H,7-8,10-13H2
InChIKeyOACOYJXWDSOVTH-UHFFFAOYSA-N
XLogP4.57
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 4277518) is 8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane is FC(F)(F)c1cccc(-c2cc(N3CCC4(CC3)OCCO4)nc(-c3ccccn3)n2)c1.
What is the InChIKey of 8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is OACOYJXWDSOVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c24-23(25,26)17-5-3-4-16(14-17)19-15-20(29-21(28-19)18-6-1-2-9-27-18)30-10-7-22(8-11-30)31-12-13-32-22/h1-6,9,14-15H,7-8,10-13H2.
What are the key properties of 8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 442.44 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 4277518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).