4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

C39H56ClFN2O6 — CID 170310854

About 4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 170310854) has the molecular formula C39H56ClFN2O6 and a molecular weight of 703.34 g/mol. Its IUPAC name is 4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 170310854
• Molecular Formula: C39H56ClFN2O6
• Molecular Weight: 703.34 g/mol
• Exact Mass: 702.38
• IUPAC Name: 4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: COc1cc(Cl)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C2CCCCCCCCCCCC(CC2)C1C(=O)NC12CC(F)(C1)C2
• InChI: InChI=1S/C39H56ClFN2O6/c1-37(36(46)47)18-16-27(17-19-37)49-31-20-28(30(48-2)21-29(31)40)34(44)42-33-26-13-11-9-7-5-3-4-6-8-10-12-25(14-15-26)32(33)35(45)43-39-22-38(41,23-39)24-39/h20-21,25-27,32-33H,3-19,22-24H2,1-2H3,(H,42,44)(H,43,45)(H,46,47)
• InChIKey: HQOMLLFQZCBSIU-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.34
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 170310854) is 4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(Cl)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C2CCCCCCCCCCCC(CC2)C1C(=O)NC12CC(F)(C1)C2.

What is the InChIKey of 4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is HQOMLLFQZCBSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56ClFN2O6/c1-37(36(46)47)18-16-27(17-19-37)49-31-20-28(30(48-2)21-29(31)40)34(44)42-33-26-13-11-9-7-5-3-4-6-8-10-12-25(14-15-26)32(33)35(45)43-39-22-38(41,23-39)24-39/h20-21,25-27,32-33H,3-19,22-24H2,1-2H3,(H,42,44)(H,43,45)(H,46,47).

What are the key properties of 4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 703.34 g/mol, XLogP of 8.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 170310854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).