5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole

C33H34F3N3O — CID 142581903

IUPAC5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCc1cc(C)c2cc(N3CCC4(CC3)CC(Cc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)ccc2n1
InChIInChI=1S/C33H34F3N3O/c1-20-15-21(2)37-29-10-9-24(17-26(20)29)39-13-11-32(12-14-39)18-22(19-32)16-27-30(38-40-31(27)23-7-8-23)25-5-3-4-6-28(25)33(34,35)36/h3-6,9-10,15,17,22-23H,7-8,11-14,16,18-19H2,1-2H3
InChIKeyZUNOFMUNMYFHOO-UHFFFAOYSA-N
MW545.65 g/mol
LogP8.64
Rot. Bonds5

About 5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole

5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 142581903) has the molecular formula C33H34F3N3O and a molecular weight of 545.65 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID142581903
Molecular FormulaC33H34F3N3O
Molecular Weight545.65 g/mol
Exact Mass545.27
IUPAC Name5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCc1cc(C)c2cc(N3CCC4(CC3)CC(Cc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)ccc2n1
InChIInChI=1S/C33H34F3N3O/c1-20-15-21(2)37-29-10-9-24(17-26(20)29)39-13-11-32(12-14-39)18-22(19-32)16-27-30(38-40-31(27)23-7-8-23)25-5-3-4-6-28(25)33(34,35)36/h3-6,9-10,15,17,22-23H,7-8,11-14,16,18-19H2,1-2H3
InChIKeyZUNOFMUNMYFHOO-UHFFFAOYSA-N
XLogP8.64
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-4-[[7-[2-methyl-4-(oxolan-3-yloxy)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 142581829
6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-(2-hydroxypropyl)quinoline-2-carboxylic acid
CID 162491344
4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-N,N-dimethylquinoline-2-carboxamide
CID 142581944
[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone
CID 162491301
[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 142581971
4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid
CID 162491354
[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 163980589
2-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-[1,3]thiazolo[5,4-b]pyridine-5-carboxylic acid
CID 163901060
2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid
CID 130224368
5-cyclopropyl-4-[7-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 142582511
2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 162491440
5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 142582464

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 142581903) is 5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole is Cc1cc(C)c2cc(N3CCC4(CC3)CC(Cc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)ccc2n1.
What is the InChIKey of 5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is ZUNOFMUNMYFHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O/c1-20-15-21(2)37-29-10-9-24(17-26(20)29)39-13-11-32(12-14-39)18-22(19-32)16-27-30(38-40-31(27)23-7-8-23)25-5-3-4-6-28(25)33(34,35)36/h3-6,9-10,15,17,22-23H,7-8,11-14,16,18-19H2,1-2H3.
What are the key properties of 5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole?
5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 545.65 g/mol, XLogP of 8.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[7-(2,4-dimethylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 142581903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).