4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

C30H40FN3O6 — CID 167398658

About 4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 167398658) has the molecular formula C30H40FN3O6 and a molecular weight of 557.66 g/mol. Its IUPAC name is 4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 167398658
• Molecular Formula: C30H40FN3O6
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: 4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: COc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NC(C)C(C)(C)C#N
• InChI: InChI=1S/C30H40FN3O6/c1-16(29(2,3)15-32)33-27(36)24-17-6-7-18(12-17)25(24)34-26(35)20-13-23(21(31)14-22(20)39-5)40-19-8-10-30(4,11-9-19)28(37)38/h13-14,16-19,24-25H,6-12H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)
• InChIKey: HAHSWFFAWMGTOZ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 167398658) is 4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NC(C)C(C)(C)C#N.

What is the InChIKey of 4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is HAHSWFFAWMGTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O6/c1-16(29(2,3)15-32)33-27(36)24-17-6-7-18(12-17)25(24)34-26(35)20-13-23(21(31)14-22(20)39-5)40-19-8-10-30(4,11-9-19)28(37)38/h13-14,16-19,24-25H,6-12H2,1-5H3,(H,33,36)(H,34,35)(H,37,38).

What are the key properties of 4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 557.66 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).