1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid

C30H38FN3O6 — CID 167110708

About 1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid

1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 167110708) has the molecular formula C30H38FN3O6 and a molecular weight of 555.65 g/mol. Its IUPAC name is 1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 167110708
• Molecular Formula: C30H38FN3O6
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.27
• IUPAC Name: 1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(F)c(OC2CCC(C#N)(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(C)CCC1
• InChI: InChI=1S/C30H38FN3O6/c1-29(8-3-9-29)16-33-27(36)24-17-4-5-18(12-17)25(24)34-26(35)20-13-23(21(31)14-22(20)39-2)40-19-6-10-30(15-32,11-7-19)28(37)38/h13-14,17-19,24-25H,3-12,16H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)
• InChIKey: VYULKNYCLNPHSP-UHFFFAOYSA-N
• XLogP: 4.20
• 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	555.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 167110708) is 1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C#N)(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(C)CCC1.

What is the InChIKey of 1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is VYULKNYCLNPHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O6/c1-29(8-3-9-29)16-33-27(36)24-17-4-5-18(12-17)25(24)34-26(35)20-13-23(21(31)14-22(20)39-2)40-19-6-10-30(15-32,11-7-19)28(37)38/h13-14,17-19,24-25H,3-12,16H2,1-2H3,(H,33,36)(H,34,35)(H,37,38).

What are the key properties of 1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 555.65 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167110708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).