2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide

C33H45FN6O4 — CID 176582597

About 2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide

2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide (PubChem CID 176582597) has the molecular formula C33H45FN6O4 and a molecular weight of 608.76 g/mol. Its IUPAC name is 2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide.

Molecular Properties

• Compound Name: 2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide
• PubChem CID: 176582597
• Molecular Formula: C33H45FN6O4
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.35
• IUPAC Name: 2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide
• SMILES: [H]/N=C(\CC(=C/C)/C=C(\C(=C)F)C(=O)N1CCN(C(=O)CN2CCC(OC3CCNCC3)CC2)CC1)c1ccccc1C(N)=O
• InChI: InChI=1S/C33H45FN6O4/c1-3-24(21-30(35)27-6-4-5-7-28(27)32(36)42)20-29(23(2)34)33(43)40-18-16-39(17-19-40)31(41)22-38-14-10-26(11-15-38)44-25-8-12-37-13-9-25/h3-7,20,25-26,35,37H,2,8-19,21-22H2,1H3,(H2,36,42)/b24-3+,29-20+,35-30+
• InChIKey: CIVWGGGINLFAEA-RICFAKIDSA-N
• XLogP: 2.80
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide?

The IUPAC name of 2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide (CID 176582597) is 2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide.

What is the SMILES notation for 2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide?

The canonical SMILES for 2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide is [H]/N=C(\CC(=C/C)/C=C(\C(=C)F)C(=O)N1CCN(C(=O)CN2CCC(OC3CCNCC3)CC2)CC1)c1ccccc1C(N)=O.

What is the InChIKey of 2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide?

The InChIKey is CIVWGGGINLFAEA-RICFAKIDSA-N. The full InChI is InChI=1S/C33H45FN6O4/c1-3-24(21-30(35)27-6-4-5-7-28(27)32(36)42)20-29(23(2)34)33(43)40-18-16-39(17-19-40)31(41)22-38-14-10-26(11-15-38)44-25-8-12-37-13-9-25/h3-7,20,25-26,35,37H,2,8-19,21-22H2,1H3,(H2,36,42)/b24-3+,29-20+,35-30+.

What are the key properties of 2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide?

2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide has a molecular weight of 608.76 g/mol, XLogP of 2.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z,4Z)-3-ethylidene-6-fluoro-5-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)acetyl]piperazine-1-carbonyl]hepta-4,6-dienimidoyl]benzamide is sourced from PubChem (CID 176582597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).