[1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C37H41FN4O4 — CID 68777819

About [1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 68777819) has the molecular formula C37H41FN4O4 and a molecular weight of 624.76 g/mol. Its IUPAC name is [1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 68777819
• Molecular Formula: C37H41FN4O4
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.31
• IUPAC Name: [1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNCC(=O)c2ccc(CNCCc3ccc(O)cc3)cc2F)CC1
• InChI: InChI=1S/C37H41FN4O4/c38-34-24-28(25-39-19-16-27-10-13-30(43)14-11-27)12-15-33(34)36(44)26-40-20-23-42-21-17-31(18-22-42)46-37(45)41-35-9-5-4-8-32(35)29-6-2-1-3-7-29/h1-15,24,31,39-40,43H,16-23,25-26H2,(H,41,45)
• InChIKey: PAKHJSKHOOYKLF-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 68777819) is [1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNCC(=O)c2ccc(CNCCc3ccc(O)cc3)cc2F)CC1.

What is the InChIKey of [1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is PAKHJSKHOOYKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN4O4/c38-34-24-28(25-39-19-16-27-10-13-30(43)14-11-27)12-15-33(34)36(44)26-40-20-23-42-21-17-31(18-22-42)46-37(45)41-35-9-5-4-8-32(35)29-6-2-1-3-7-29/h1-15,24,31,39-40,43H,16-23,25-26H2,(H,41,45).

What are the key properties of [1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 624.76 g/mol, XLogP of 6.02, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 68777819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).