4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid

C28H28Cl3F4N3O4 — CID 118382917

About 4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 118382917) has the molecular formula C28H28Cl3F4N3O4 and a molecular weight of 652.90 g/mol. Its IUPAC name is 4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 118382917
• Molecular Formula: C28H28Cl3F4N3O4
• Molecular Weight: 652.90 g/mol
• Exact Mass: 651.11
• IUPAC Name: 4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: O=C(CN(CC1(F)CCCC1)C(=O)c1cnn(C23CCC(C(=O)O)(CC2)CC3)c1C(F)(F)F)c1c(Cl)cc(Cl)cc1Cl
• InChI: InChI=1S/C28H28Cl3F4N3O4/c29-16-11-18(30)21(19(31)12-16)20(39)14-37(15-26(32)3-1-2-4-26)23(40)17-13-36-38(22(17)28(33,34)35)27-8-5-25(6-9-27,7-10-27)24(41)42/h11-13H,1-10,14-15H2,(H,41,42)
• InChIKey: XEZLJFDKPYEXPU-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.90
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 118382917) is 4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(CN(CC1(F)CCCC1)C(=O)c1cnn(C23CCC(C(=O)O)(CC2)CC3)c1C(F)(F)F)c1c(Cl)cc(Cl)cc1Cl.

What is the InChIKey of 4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is XEZLJFDKPYEXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl3F4N3O4/c29-16-11-18(30)21(19(31)12-16)20(39)14-37(15-26(32)3-1-2-4-26)23(40)17-13-36-38(22(17)28(33,34)35)27-8-5-25(6-9-27,7-10-27)24(41)42/h11-13H,1-10,14-15H2,(H,41,42).

What are the key properties of 4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 652.90 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 118382917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).