4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide

C37H36FN3O4 — CID 68962952

About 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide

4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide (PubChem CID 68962952) has the molecular formula C37H36FN3O4 and a molecular weight of 605.71 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide
• PubChem CID: 68962952
• Molecular Formula: C37H36FN3O4
• Molecular Weight: 605.71 g/mol
• Exact Mass: 605.27
• IUPAC Name: 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(F)cc2)C(=O)N2CCC3C2C(=O)CN3C(=O)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C37H36FN3O4/c1-37(2,3)26-15-13-25(14-16-26)34(43)39-30(21-23-11-17-27(38)18-12-23)36(45)40-20-19-31-33(40)32(42)22-41(31)35(44)29-10-6-8-24-7-4-5-9-28(24)29/h4-18,30-31,33H,19-22H2,1-3H3,(H,39,43)
• InChIKey: CMXYJLIIPCMRPP-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.71
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide (CID 68962952) is 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(F)cc2)C(=O)N2CCC3C2C(=O)CN3C(=O)c2cccc3ccccc23)cc1.

What is the InChIKey of 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide?

The InChIKey is CMXYJLIIPCMRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O4/c1-37(2,3)26-15-13-25(14-16-26)34(43)39-30(21-23-11-17-27(38)18-12-23)36(45)40-20-19-31-33(40)32(42)22-41(31)35(44)29-10-6-8-24-7-4-5-9-28(24)29/h4-18,30-31,33H,19-22H2,1-3H3,(H,39,43).

What are the key properties of 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide?

4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide has a molecular weight of 605.71 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 68962952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).