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

C31H27Cl2F3N4O — CID 142581750

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

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole (PubChem CID 142581750) has the molecular formula C31H27Cl2F3N4O and a molecular weight of 599.48 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole
• PubChem CID: 142581750
• Molecular Formula: C31H27Cl2F3N4O
• Molecular Weight: 599.48 g/mol
• Exact Mass: 598.15
• IUPAC Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-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(Cl)cncc5Cl)noc3C3CC3)C4)ccc2n1
• InChI: InChI=1S/C31H27Cl2F3N4O/c1-17-10-23(31(34,35)36)21-12-20(4-5-26(21)38-17)40-8-6-30(7-9-40)13-18(14-30)11-22-28(39-41-29(22)19-2-3-19)27-24(32)15-37-16-25(27)33/h4-5,10-12,15-16,19H,2-3,6-9,13-14H2,1H3
• InChIKey: BAOGYHDHWGHYIA-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 55.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.48
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole (CID 142581750) is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-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 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[7-[2-methyl-4-(trifluoromethyl)quinolin-6-yl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-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(Cl)cncc5Cl)noc3C3CC3)C4)ccc2n1.

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

The InChIKey is BAOGYHDHWGHYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2F3N4O/c1-17-10-23(31(34,35)36)21-12-20(4-5-26(21)38-17)40-8-6-30(7-9-40)13-18(14-30)11-22-28(39-41-29(22)19-2-3-19)27-24(32)15-37-16-25(27)33/h4-5,10-12,15-16,19H,2-3,6-9,13-14H2,1H3.

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

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-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 599.48 g/mol, XLogP of 9.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-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 142581750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).