4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide

C32H45F4N5O6 — CID 20671674

About 4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide

4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide (PubChem CID 20671674) has the molecular formula C32H45F4N5O6 and a molecular weight of 671.73 g/mol. Its IUPAC name is 4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
• PubChem CID: 20671674
• Molecular Formula: C32H45F4N5O6
• Molecular Weight: 671.73 g/mol
• Exact Mass: 671.33
• IUPAC Name: 4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
• SMILES: CC(C)C(NC(=O)c1ccc(C(=O)N(C)CCN2CCOCC2)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)C(F)(F)C(F)F)C(C)C
• InChI: InChI=1S/C32H45F4N5O6/c1-19(2)24(26(42)32(35,36)31(33)34)37-28(44)23-7-6-12-41(23)30(46)25(20(3)4)38-27(43)21-8-10-22(11-9-21)29(45)39(5)13-14-40-15-17-47-18-16-40/h8-11,19-20,23-25,31H,6-7,12-18H2,1-5H3,(H,37,44)(H,38,43)
• InChIKey: KPXMTDYMMGSKHP-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.73
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide (CID 20671674) is 4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide is CC(C)C(NC(=O)c1ccc(C(=O)N(C)CCN2CCOCC2)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)C(F)(F)C(F)F)C(C)C.

What is the InChIKey of 4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide?

The InChIKey is KPXMTDYMMGSKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F4N5O6/c1-19(2)24(26(42)32(35,36)31(33)34)37-28(44)23-7-6-12-41(23)30(46)25(20(3)4)38-27(43)21-8-10-22(11-9-21)29(45)39(5)13-14-40-15-17-47-18-16-40/h8-11,19-20,23-25,31H,6-7,12-18H2,1-5H3,(H,37,44)(H,38,43).

What are the key properties of 4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide?

4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide has a molecular weight of 671.73 g/mol, XLogP of 2.45, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-methyl-1-N-[3-methyl-1-oxo-1-[2-[(5,5,6,6-tetrafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 20671674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).