N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide

C29H32F5N3O5 — CID 175537365

About N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide

N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide (PubChem CID 175537365) has the molecular formula C29H32F5N3O5 and a molecular weight of 597.58 g/mol. Its IUPAC name is N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide
• PubChem CID: 175537365
• Molecular Formula: C29H32F5N3O5
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.23
• IUPAC Name: N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide
• SMILES: CC(C)CC(CC(=O)NCc1ccccc1F)C(=O)NC(CC1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C29H32F5N3O5/c1-15(2)9-18(11-24(39)36-13-17-5-3-4-6-19(17)30)29(41)37-22(10-16-7-8-35-28(16)40)23(38)14-42-27-25(33)20(31)12-21(32)26(27)34/h3-6,12,15-16,18,22H,7-11,13-14H2,1-2H3,(H,35,40)(H,36,39)(H,37,41)
• InChIKey: HKMDAAWMJOBIQD-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	3.71
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'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide?

The IUPAC name of N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide (CID 175537365) is N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide.

What is the SMILES notation for N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide?

The canonical SMILES for N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide is CC(C)CC(CC(=O)NCc1ccccc1F)C(=O)NC(CC1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide?

The InChIKey is HKMDAAWMJOBIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F5N3O5/c1-15(2)9-18(11-24(39)36-13-17-5-3-4-6-19(17)30)29(41)37-22(10-16-7-8-35-28(16)40)23(38)14-42-27-25(33)20(31)12-21(32)26(27)34/h3-6,12,15-16,18,22H,7-11,13-14H2,1-2H3,(H,35,40)(H,36,39)(H,37,41).

What are the key properties of N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide?

N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide has a molecular weight of 597.58 g/mol, XLogP of 3.71, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide is sourced from PubChem (CID 175537365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).