N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide

C27H29F4N3O5 — CID 175537453

About N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide

N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide (PubChem CID 175537453) has the molecular formula C27H29F4N3O5 and a molecular weight of 551.54 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide
• PubChem CID: 175537453
• Molecular Formula: C27H29F4N3O5
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.20
• IUPAC Name: N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide
• SMILES: CC(C)CC(NC(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C27H29F4N3O5/c1-14(2)10-20(34-26(37)15-6-4-3-5-7-15)27(38)33-19(11-16-8-9-32-25(16)36)21(35)13-39-24-22(30)17(28)12-18(29)23(24)31/h3-7,12,14,16,19-20H,8-11,13H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)
• InChIKey: OHDVASHIAXODPJ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide?

The IUPAC name of N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide (CID 175537453) is N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide.

What is the SMILES notation for N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide?

The canonical SMILES for N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide is CC(C)CC(NC(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide?

The InChIKey is OHDVASHIAXODPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O5/c1-14(2)10-20(34-26(37)15-6-4-3-5-7-15)27(38)33-19(11-16-8-9-32-25(16)36)21(35)13-39-24-22(30)17(28)12-18(29)23(24)31/h3-7,12,14,16,19-20H,8-11,13H2,1-2H3,(H,32,36)(H,33,38)(H,34,37).

What are the key properties of N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide?

N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide has a molecular weight of 551.54 g/mol, XLogP of 3.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide is sourced from PubChem (CID 175537453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).