4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid

C28H35FN2O6 — CID 167398401

About 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid

4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid (PubChem CID 167398401) has the molecular formula C28H35FN2O6 and a molecular weight of 514.59 g/mol. Its IUPAC name is 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 167398401
• Molecular Formula: C28H35FN2O6
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.25
• IUPAC Name: 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NC12CC(C1)C2
• InChI: InChI=1S/C28H35FN2O6/c1-36-21-10-20(29)22(37-18-6-4-15(5-7-18)27(34)35)9-19(21)25(32)30-24-17-3-2-16(8-17)23(24)26(33)31-28-11-14(12-28)13-28/h9-10,14-18,23-24H,2-8,11-13H2,1H3,(H,30,32)(H,31,33)(H,34,35)
• InChIKey: QLCBTQRPIKMSIN-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid (CID 167398401) is 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NC12CC(C1)C2.

What is the InChIKey of 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is QLCBTQRPIKMSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O6/c1-36-21-10-20(29)22(37-18-6-4-15(5-7-18)27(34)35)9-19(21)25(32)30-24-17-3-2-16(8-17)23(24)26(33)31-28-11-14(12-28)13-28/h9-10,14-18,23-24H,2-8,11-13H2,1H3,(H,30,32)(H,31,33)(H,34,35).

What are the key properties of 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?

4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 514.59 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).