3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C25H25F4N3O7 — CID 166722130

About 3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 166722130) has the molecular formula C25H25F4N3O7 and a molecular weight of 555.48 g/mol. Its IUPAC name is 3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 166722130
• Molecular Formula: C25H25F4N3O7
• Molecular Weight: 555.48 g/mol
• Exact Mass: 555.16
• IUPAC Name: 3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: COc1cccc(CN2CCN(CC(=O)NC(CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F)CC2=O)c1
• InChI: InChI=1S/C25H25F4N3O7/c1-38-15-4-2-3-14(7-15)10-32-6-5-31(12-21(32)35)11-20(34)30-18(9-22(36)37)19(33)13-39-25-23(28)16(26)8-17(27)24(25)29/h2-4,7-8,18H,5-6,9-13H2,1H3,(H,30,34)(H,36,37)
• InChIKey: IOQKDISFQLEUHM-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of 3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 166722130) is 3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for 3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for 3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is COc1cccc(CN2CCN(CC(=O)NC(CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F)CC2=O)c1.

What is the InChIKey of 3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is IOQKDISFQLEUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O7/c1-38-15-4-2-3-14(7-15)10-32-6-5-31(12-21(32)35)11-20(34)30-18(9-22(36)37)19(33)13-39-25-23(28)16(26)8-17(27)24(25)29/h2-4,7-8,18H,5-6,9-13H2,1H3,(H,30,34)(H,36,37).

What are the key properties of 3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 555.48 g/mol, XLogP of 1.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 166722130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).