4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one

C21H19F3N6O2 — CID 118395093

IUPAC4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(N3CCNC(=O)C34CC4)o2)c1
InChIInChI=1S/C21H19F3N6O2/c1-12-8-13(10-14(9-12)28-18-26-5-2-16(29-18)21(22,23)24)15-11-27-19(32-15)30-7-6-25-17(31)20(30)3-4-20/h2,5,8-11H,3-4,6-7H2,1H3,(H,25,31)(H,26,28,29)
InChIKeyYYSWMXHUKQVKGA-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.67
Rot. Bonds4

About 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one

4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one (PubChem CID 118395093) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one.

Molecular Properties

Compound Name4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
PubChem CID118395093
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(N3CCNC(=O)C34CC4)o2)c1
InChIInChI=1S/C21H19F3N6O2/c1-12-8-13(10-14(9-12)28-18-26-5-2-16(29-18)21(22,23)24)15-11-27-19(32-15)30-7-6-25-17(31)20(30)3-4-20/h2,5,8-11H,3-4,6-7H2,1H3,(H,25,31)(H,26,28,29)
InChIKeyYYSWMXHUKQVKGA-UHFFFAOYSA-N
XLogP3.67
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The IUPAC name of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one (CID 118395093) is 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one.
What is the SMILES notation for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The canonical SMILES for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(N3CCNC(=O)C34CC4)o2)c1.
What is the InChIKey of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The InChIKey is YYSWMXHUKQVKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-12-8-13(10-14(9-12)28-18-26-5-2-16(29-18)21(22,23)24)15-11-27-19(32-15)30-7-6-25-17(31)20(30)3-4-20/h2,5,8-11H,3-4,6-7H2,1H3,(H,25,31)(H,26,28,29).
What are the key properties of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one has a molecular weight of 444.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one is sourced from PubChem (CID 118395093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).