4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid

C28H33Cl2F4N3O4 — CID 123632005

About 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 123632005) has the molecular formula C28H33Cl2F4N3O4 and a molecular weight of 622.49 g/mol. Its IUPAC name is 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 123632005
• Molecular Formula: C28H33Cl2F4N3O4
• Molecular Weight: 622.49 g/mol
• Exact Mass: 621.18
• IUPAC Name: 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: [H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cc(F)cc1Cl)CC(C)(C)CC)/C(=N/C12CCC(C(=O)O)(CC1)CC2)C(F)(F)F
• InChI: InChI=1S/C28H33Cl2F4N3O4/c1-4-25(2,3)15-37(14-20(38)21-18(29)11-16(31)12-19(21)30)23(39)17(13-35)22(28(32,33)34)36-27-8-5-26(6-9-27,7-10-27)24(40)41/h11-13,17,35H,4-10,14-15H2,1-3H3,(H,40,41)/b35-13+,36-22-
• InChIKey: XOOWWCUKMUDHAN-OKRVASDCSA-N
• XLogP: 7.03
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.49
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 123632005) is 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid is [H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cc(F)cc1Cl)CC(C)(C)CC)/C(=N/C12CCC(C(=O)O)(CC1)CC2)C(F)(F)F.

What is the InChIKey of 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is XOOWWCUKMUDHAN-OKRVASDCSA-N. The full InChI is InChI=1S/C28H33Cl2F4N3O4/c1-4-25(2,3)15-37(14-20(38)21-18(29)11-16(31)12-19(21)30)23(39)17(13-35)22(28(32,33)34)36-27-8-5-26(6-9-27,7-10-27)24(40)41/h11-13,17,35H,4-10,14-15H2,1-3H3,(H,40,41)/b35-13+,36-22-.

What are the key properties of 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 622.49 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 123632005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).