2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide

C30H27ClFN3O4 — CID 137496984

About 2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide

2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide (PubChem CID 137496984) has the molecular formula C30H27ClFN3O4 and a molecular weight of 548.01 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide
• PubChem CID: 137496984
• Molecular Formula: C30H27ClFN3O4
• Molecular Weight: 548.01 g/mol
• Exact Mass: 547.17
• IUPAC Name: 2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide
• SMILES: O=C(NC1CCCCC1)C(c1ccccc1Cl)N(C(=O)CN1C(=O)c2ccccc2C1=O)c1cccc(F)c1
• InChI: InChI=1S/C30H27ClFN3O4/c31-25-16-7-6-15-24(25)27(28(37)33-20-10-2-1-3-11-20)35(21-12-8-9-19(32)17-21)26(36)18-34-29(38)22-13-4-5-14-23(22)30(34)39/h4-9,12-17,20,27H,1-3,10-11,18H2,(H,33,37)
• InChIKey: GQCGWUYTUQHWKX-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide?

The IUPAC name of 2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide (CID 137496984) is 2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide.

What is the SMILES notation for 2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide?

The canonical SMILES for 2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide is O=C(NC1CCCCC1)C(c1ccccc1Cl)N(C(=O)CN1C(=O)c2ccccc2C1=O)c1cccc(F)c1.

What is the InChIKey of 2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide?

The InChIKey is GQCGWUYTUQHWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O4/c31-25-16-7-6-15-24(25)27(28(37)33-20-10-2-1-3-11-20)35(21-12-8-9-19(32)17-21)26(36)18-34-29(38)22-13-4-5-14-23(22)30(34)39/h4-9,12-17,20,27H,1-3,10-11,18H2,(H,33,37).

What are the key properties of 2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide?

2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide has a molecular weight of 548.01 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide is sourced from PubChem (CID 137496984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).