4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

C29H38FN3O6 — CID 167110849

About 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 167110849) has the molecular formula C29H38FN3O6 and a molecular weight of 543.64 g/mol. Its IUPAC name is 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 167110849
• Molecular Formula: C29H38FN3O6
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.27
• IUPAC Name: 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(C)F
• InChI: InChI=1S/C29H38FN3O6/c1-28(2,30)15-32-26(35)23-16-5-6-17(11-16)24(23)33-25(34)20-13-21(18(14-31)12-22(20)38-4)39-19-7-9-29(3,10-8-19)27(36)37/h12-13,16-17,19,23-24H,5-11,15H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t16-,17+,19?,23+,24-,29?/m1/s1
• InChIKey: OSODMJAECVBGKG-QQSZPKBCSA-N
• XLogP: 3.99
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 167110849) is 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(C)F.

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

The InChIKey is OSODMJAECVBGKG-QQSZPKBCSA-N. The full InChI is InChI=1S/C29H38FN3O6/c1-28(2,30)15-32-26(35)23-16-5-6-17(11-16)24(23)33-25(34)20-13-21(18(14-31)12-22(20)38-4)39-19-7-9-29(3,10-8-19)27(36)37/h12-13,16-17,19,23-24H,5-11,15H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t16-,17+,19?,23+,24-,29?/m1/s1.

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

4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 543.64 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167110849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).