3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid

C28H28F5N3O4 — CID 68946234

About 3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid

3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 68946234) has the molecular formula C28H28F5N3O4 and a molecular weight of 565.54 g/mol. Its IUPAC name is 3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
• PubChem CID: 68946234
• Molecular Formula: C28H28F5N3O4
• Molecular Weight: 565.54 g/mol
• Exact Mass: 565.20
• IUPAC Name: 3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
• SMILES: CCC(C)C(NC(=O)Cc1c(F)cccc1F)C(=O)NC1(C(=O)O)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
• InChI: InChI=1S/C28H28F5N3O4/c1-3-14(2)23(35-22(37)12-16-19(29)8-5-9-20(16)30)25(38)36-27(26(39)40)11-10-21-17(13-27)15-6-4-7-18(24(15)34-21)28(31,32)33/h4-9,14,23,34H,3,10-13H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)
• InChIKey: QXYRCUQKJNGNNM-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 111.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

The IUPAC name of 3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (CID 68946234) is 3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid.

What is the SMILES notation for 3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

The canonical SMILES for 3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is CCC(C)C(NC(=O)Cc1c(F)cccc1F)C(=O)NC1(C(=O)O)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1.

What is the InChIKey of 3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

The InChIKey is QXYRCUQKJNGNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N3O4/c1-3-14(2)23(35-22(37)12-16-19(29)8-5-9-20(16)30)25(38)36-27(26(39)40)11-10-21-17(13-27)15-6-4-7-18(24(15)34-21)28(31,32)33/h4-9,14,23,34H,3,10-13H2,1-2H3,(H,35,37)(H,36,38)(H,39,40).

What are the key properties of 3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 565.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 68946234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).