4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

C29H33ClFN3O6 — CID 167398269

About 4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 167398269) has the molecular formula C29H33ClFN3O6 and a molecular weight of 574.05 g/mol. Its IUPAC name is 4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 167398269
• Molecular Formula: C29H33ClFN3O6
• Molecular Weight: 574.05 g/mol
• Exact Mass: 573.20
• IUPAC Name: 4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)Nc1cc(Cl)ccc1C(=O)NC(C)C(C)(C)F
• InChI: InChI=1S/C29H33ClFN3O6/c1-16(28(2,3)31)33-25(35)20-7-6-18(30)13-22(20)34-26(36)21-14-23(17(15-32)12-24(21)39-5)40-19-8-10-29(4,11-9-19)27(37)38/h6-7,12-14,16,19H,8-11H2,1-5H3,(H,33,35)(H,34,36)(H,37,38)
• InChIKey: GFYUSKXMKOFZRM-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.05
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 167398269) is 4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)Nc1cc(Cl)ccc1C(=O)NC(C)C(C)(C)F.

What is the InChIKey of 4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is GFYUSKXMKOFZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O6/c1-16(28(2,3)31)33-25(35)20-7-6-18(30)13-22(20)34-26(36)21-14-23(17(15-32)12-24(21)39-5)40-19-8-10-29(4,11-9-19)27(37)38/h6-7,12-14,16,19H,8-11H2,1-5H3,(H,33,35)(H,34,36)(H,37,38).

What are the key properties of 4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 574.05 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[5-chloro-2-[(3-fluoro-3-methylbutan-2-yl)carbamoyl]phenyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).