2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide

C40H55FN8O4 — CID 176579306

About 2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide

2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide (PubChem CID 176579306) has the molecular formula C40H55FN8O4 and a molecular weight of 730.93 g/mol. Its IUPAC name is 2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide
• PubChem CID: 176579306
• Molecular Formula: C40H55FN8O4
• Molecular Weight: 730.93 g/mol
• Exact Mass: 730.43
• IUPAC Name: 2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide
• SMILES: [H]/N=C(\Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCC(CN4CCN(C(=O)[C@H](N)C5CCCCC5)CC4)CC3)CC2)c1)c1ccccc1C(N)=O
• InChI: InChI=1S/C40H55FN8O4/c41-34-11-10-29(25-35(42)31-8-4-5-9-32(31)38(44)51)24-33(34)39(52)48-22-20-47(21-23-48)36(50)27-45-14-12-28(13-15-45)26-46-16-18-49(19-17-46)40(53)37(43)30-6-2-1-3-7-30/h4-5,8-11,24,28,30,37,42H,1-3,6-7,12-23,25-27,43H2,(H2,44,51)/b42-35+/t37-/m1/s1
• InChIKey: RNIPBHLOORUPLO-HVOYMOOOSA-N
• XLogP: 2.58
• TPSA: 160.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.93
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide?

The IUPAC name of 2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide (CID 176579306) is 2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide.

What is the SMILES notation for 2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide?

The canonical SMILES for 2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide is [H]/N=C(\Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCC(CN4CCN(C(=O)[C@H](N)C5CCCCC5)CC4)CC3)CC2)c1)c1ccccc1C(N)=O.

What is the InChIKey of 2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide?

The InChIKey is RNIPBHLOORUPLO-HVOYMOOOSA-N. The full InChI is InChI=1S/C40H55FN8O4/c41-34-11-10-29(25-35(42)31-8-4-5-9-32(31)38(44)51)24-33(34)39(52)48-22-20-47(21-23-48)36(50)27-45-14-12-28(13-15-45)26-46-16-18-49(19-17-46)40(53)37(43)30-6-2-1-3-7-30/h4-5,8-11,24,28,30,37,42H,1-3,6-7,12-23,25-27,43H2,(H2,44,51)/b42-35+/t37-/m1/s1.

What are the key properties of 2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide?

2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide has a molecular weight of 730.93 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide is sourced from PubChem (CID 176579306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).