2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide

C59H73ClFN7O7 — CID 172604966

About 2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide

2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide (PubChem CID 172604966) has the molecular formula C59H73ClFN7O7 and a molecular weight of 1046.73 g/mol. Its IUPAC name is 2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide
• PubChem CID: 172604966
• Molecular Formula: C59H73ClFN7O7
• Molecular Weight: 1046.73 g/mol
• Exact Mass: 1045.52
• IUPAC Name: 2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide
• SMILES: CCOc1ccc(C(N)=O)c(-c2cc(C(CNC3CCC(C(=O)N4CCC(CN5CCC(C6CCN(C(=O)COc7ccc(C)c(N8CCC(=O)NC8=O)c7)CC6)CC5)CC4)CC3)c3ccccc3)ccc2Cl)c1F
• InChI: InChI=1S/C59H73ClFN7O7/c1-3-74-52-18-16-47(57(62)71)55(56(52)61)48-33-44(12-17-50(48)60)49(42-7-5-4-6-8-42)35-63-45-13-10-43(11-14-45)58(72)67-28-19-39(20-29-67)36-65-26-21-40(22-27-65)41-23-30-66(31-24-41)54(70)37-75-46-15-9-38(2)51(34-46)68-32-25-53(69)64-59(68)73/h4-9,12,15-18,33-34,39-41,43,45,49,63H,3,10-11,13-14,19-32,35-37H2,1-2H3,(H2,62,71)(H,64,69,73)
• InChIKey: FLZATXVZJGINMY-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 166.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.73
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide?

The IUPAC name of 2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide (CID 172604966) is 2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide.

What is the SMILES notation for 2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide?

The canonical SMILES for 2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide is CCOc1ccc(C(N)=O)c(-c2cc(C(CNC3CCC(C(=O)N4CCC(CN5CCC(C6CCN(C(=O)COc7ccc(C)c(N8CCC(=O)NC8=O)c7)CC6)CC5)CC4)CC3)c3ccccc3)ccc2Cl)c1F.

What is the InChIKey of 2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide?

The InChIKey is FLZATXVZJGINMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H73ClFN7O7/c1-3-74-52-18-16-47(57(62)71)55(56(52)61)48-33-44(12-17-50(48)60)49(42-7-5-4-6-8-42)35-63-45-13-10-43(11-14-45)58(72)67-28-19-39(20-29-67)36-65-26-21-40(22-27-65)41-23-30-66(31-24-41)54(70)37-75-46-15-9-38(2)51(34-46)68-32-25-53(69)64-59(68)73/h4-9,12,15-18,33-34,39-41,43,45,49,63H,3,10-11,13-14,19-32,35-37H2,1-2H3,(H2,62,71)(H,64,69,73).

What are the key properties of 2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide?

2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide has a molecular weight of 1046.73 g/mol, XLogP of 8.95, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide is sourced from PubChem (CID 172604966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).