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

C30H38FN3O5 — CID 167398509

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

4-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 167398509) has the molecular formula C30H38FN3O5 and a molecular weight of 539.65 g/mol. Its IUPAC name is 4-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 167398509
• Molecular Formula: C30H38FN3O5
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.28
• IUPAC Name: 4-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(CNC(=O)C2C3CCC(C3)C2NC(=O)c2cc(OC3CCC(C)(C(=O)O)CC3)c(F)cc2C#N)CCC1
• InChI: InChI=1S/C30H38FN3O5/c1-29(8-3-9-29)16-33-27(36)24-17-4-5-18(12-17)25(24)34-26(35)21-14-23(22(31)13-19(21)15-32)39-20-6-10-30(2,11-7-20)28(37)38/h13-14,17-18,20,24-25H,3-12,16H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)
• InChIKey: ZCJNVABDUICQTH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 128.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 167398509) is 4-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is CC1(CNC(=O)C2C3CCC(C3)C2NC(=O)c2cc(OC3CCC(C)(C(=O)O)CC3)c(F)cc2C#N)CCC1.

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

The InChIKey is ZCJNVABDUICQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O5/c1-29(8-3-9-29)16-33-27(36)24-17-4-5-18(12-17)25(24)34-26(35)21-14-23(22(31)13-19(21)15-32)39-20-6-10-30(2,11-7-20)28(37)38/h13-14,17-18,20,24-25H,3-12,16H2,1-2H3,(H,33,36)(H,34,35)(H,37,38).

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

4-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 539.65 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).