3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole

C33H31ClF3N3O — CID 142581771

About 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole

3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole (PubChem CID 142581771) has the molecular formula C33H31ClF3N3O and a molecular weight of 578.08 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole
• PubChem CID: 142581771
• Molecular Formula: C33H31ClF3N3O
• Molecular Weight: 578.08 g/mol
• Exact Mass: 577.21
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole
• SMILES: Cc1cc(C(F)(F)F)c2cc(N3CCC4(CC3)CC(=Cc3c(-c5c(C)cccc5Cl)noc3C3CC3)C4)ccc2n1
• InChI: InChI=1S/C33H31ClF3N3O/c1-19-4-3-5-27(34)29(19)30-25(31(41-39-30)22-6-7-22)15-21-17-32(18-21)10-12-40(13-11-32)23-8-9-28-24(16-23)26(33(35,36)37)14-20(2)38-28/h3-5,8-9,14-16,22H,6-7,10-13,17-18H2,1-2H3
• InChIKey: BFWNQZYEBSUNTA-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 42.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.08
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole?

The IUPAC name of 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole (CID 142581771) is 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole.

What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole?

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole is Cc1cc(C(F)(F)F)c2cc(N3CCC4(CC3)CC(=Cc3c(-c5c(C)cccc5Cl)noc3C3CC3)C4)ccc2n1.

What is the InChIKey of 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole?

The InChIKey is BFWNQZYEBSUNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N3O/c1-19-4-3-5-27(34)29(19)30-25(31(41-39-30)22-6-7-22)15-21-17-32(18-21)10-12-40(13-11-32)23-8-9-28-24(16-23)26(33(35,36)37)14-20(2)38-28/h3-5,8-9,14-16,22H,6-7,10-13,17-18H2,1-2H3.

What are the key properties of 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole?

3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole has a molecular weight of 578.08 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole is sourced from PubChem (CID 142581771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).