N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide

C34H44FN7O4 — CID 176581677

About N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide

N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide (PubChem CID 176581677) has the molecular formula C34H44FN7O4 and a molecular weight of 633.77 g/mol. Its IUPAC name is N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide.

Molecular Properties

• Compound Name: N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide
• PubChem CID: 176581677
• Molecular Formula: C34H44FN7O4
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.34
• IUPAC Name: N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide
• SMILES: Cc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CCN(C=O)CC4)CC3)CC2)c1)=N\NC=O
• InChI: InChI=1S/C34H44FN7O4/c1-26-4-2-3-5-29(26)32(37-36-24-43)21-28-6-7-31(35)30(20-28)34(46)42-18-16-41(17-19-42)33(45)23-39-14-12-38(13-15-39)22-27-8-10-40(25-44)11-9-27/h2-7,20,24-25,27H,8-19,21-23H2,1H3,(H,36,43)/b37-32-
• InChIKey: NEFAQKDZZTZULY-FTTXPQLCSA-N
• XLogP: 1.60
• TPSA: 108.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide?

The IUPAC name of N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide (CID 176581677) is N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide.

What is the SMILES notation for N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide?

The canonical SMILES for N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide is Cc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CCN(C=O)CC4)CC3)CC2)c1)=N\NC=O.

What is the InChIKey of N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide?

The InChIKey is NEFAQKDZZTZULY-FTTXPQLCSA-N. The full InChI is InChI=1S/C34H44FN7O4/c1-26-4-2-3-5-29(26)32(37-36-24-43)21-28-6-7-31(35)30(20-28)34(46)42-18-16-41(17-19-42)33(45)23-39-14-12-38(13-15-39)22-27-8-10-40(25-44)11-9-27/h2-7,20,24-25,27H,8-19,21-23H2,1H3,(H,36,43)/b37-32-.

What are the key properties of N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide?

N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide has a molecular weight of 633.77 g/mol, XLogP of 1.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide is sourced from PubChem (CID 176581677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).