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

C32H37FN2O6 — CID 167398757

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

4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid (PubChem CID 167398757) has the molecular formula C32H37FN2O6 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 167398757
• Molecular Formula: C32H37FN2O6
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.26
• IUPAC Name: 4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-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)Nc1cccc(C2CC2)c1
• InChI: InChI=1S/C32H37FN2O6/c1-40-26-16-25(33)27(41-23-11-9-18(10-12-23)32(38)39)15-24(26)30(36)35-29-21-8-7-20(13-21)28(29)31(37)34-22-4-2-3-19(14-22)17-5-6-17/h2-4,14-18,20-21,23,28-29H,5-13H2,1H3,(H,34,37)(H,35,36)(H,38,39)
• InChIKey: RYCKBYWSCVIKRL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid (CID 167398757) is 4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-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)Nc1cccc(C2CC2)c1.

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

The InChIKey is RYCKBYWSCVIKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O6/c1-40-26-16-25(33)27(41-23-11-9-18(10-12-23)32(38)39)15-24(26)30(36)35-29-21-8-7-20(13-21)28(29)31(37)34-22-4-2-3-19(14-22)17-5-6-17/h2-4,14-18,20-21,23,28-29H,5-13H2,1H3,(H,34,37)(H,35,36)(H,38,39).

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

4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 564.65 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).