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

C29H31F6N3O5 — CID 175537500

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

N'-[(2,6-difluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide (PubChem CID 175537500) has the molecular formula C29H31F6N3O5 and a molecular weight of 615.57 g/mol. Its IUPAC name is N'-[(2,6-difluorophenyl)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'-[(2,6-difluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide
• PubChem CID: 175537500
• Molecular Formula: C29H31F6N3O5
• Molecular Weight: 615.57 g/mol
• Exact Mass: 615.22
• IUPAC Name: N'-[(2,6-difluorophenyl)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)NCc1c(F)cccc1F)C(=O)NC(CC1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C29H31F6N3O5/c1-14(2)8-16(10-24(40)37-12-17-18(30)4-3-5-19(17)31)29(42)38-22(9-15-6-7-36-28(15)41)23(39)13-43-27-25(34)20(32)11-21(33)26(27)35/h3-5,11,14-16,22H,6-10,12-13H2,1-2H3,(H,36,41)(H,37,40)(H,38,42)
• InChIKey: MAIOKFHZMSKHSI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.57
LogP ≤ 5	3.85
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'-[(2,6-difluorophenyl)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'-[(2,6-difluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide (CID 175537500) is N'-[(2,6-difluorophenyl)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'-[(2,6-difluorophenyl)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'-[(2,6-difluorophenyl)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)NCc1c(F)cccc1F)C(=O)NC(CC1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of N'-[(2,6-difluorophenyl)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 MAIOKFHZMSKHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O5/c1-14(2)8-16(10-24(40)37-12-17-18(30)4-3-5-19(17)31)29(42)38-22(9-15-6-7-36-28(15)41)23(39)13-43-27-25(34)20(32)11-21(33)26(27)35/h3-5,11,14-16,22H,6-10,12-13H2,1-2H3,(H,36,41)(H,37,40)(H,38,42).

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

N'-[(2,6-difluorophenyl)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 615.57 g/mol, XLogP of 3.85, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2,6-difluorophenyl)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 175537500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).