5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole

C28H29F3N4O — CID 142582373

About 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole (PubChem CID 142582373) has the molecular formula C28H29F3N4O and a molecular weight of 494.56 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
• PubChem CID: 142582373
• Molecular Formula: C28H29F3N4O
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.23
• IUPAC Name: 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
• SMILES: Cc1cnc(N2CCC3(C=C(c4c(-c5c(C)cccc5C)noc4C4CC4)C3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C28H29F3N4O/c1-16-5-4-6-17(2)21(16)23-22(24(36-34-23)19-7-8-19)20-13-27(14-20)9-11-35(12-10-27)26-32-15-18(3)25(33-26)28(29,30)31/h4-6,13,15,19H,7-12,14H2,1-3H3
• InChIKey: FAELKFMRNKGESK-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 55.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole (CID 142582373) is 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole is Cc1cnc(N2CCC3(C=C(c4c(-c5c(C)cccc5C)noc4C4CC4)C3)CC2)nc1C(F)(F)F.

What is the InChIKey of 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?

The InChIKey is FAELKFMRNKGESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O/c1-16-5-4-6-17(2)21(16)23-22(24(36-34-23)19-7-8-19)20-13-27(14-20)9-11-35(12-10-27)26-32-15-18(3)25(33-26)28(29,30)31/h4-6,13,15,19H,7-12,14H2,1-3H3.

What are the key properties of 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?

5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole has a molecular weight of 494.56 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole is sourced from PubChem (CID 142582373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).