N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide

C42H51F2N9O5 — CID 88560720

About N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide

N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide (PubChem CID 88560720) has the molecular formula C42H51F2N9O5 and a molecular weight of 799.92 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide.

Molecular Properties

• Compound Name: N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide
• PubChem CID: 88560720
• Molecular Formula: C42H51F2N9O5
• Molecular Weight: 799.92 g/mol
• Exact Mass: 799.40
• IUPAC Name: N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide
• SMILES: CC(C)C(C(C)OCCCN=C=O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(C/N=C/N=C/N)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C42H51F2N9O5/c1-30(2)40(31(3)56-20-4-15-46-29-54)53-41(55)52(28-49-53)36-8-6-34(7-9-36)50-16-18-51(19-17-50)35-10-12-37(13-11-35)57-23-32-22-42(58-24-32,25-47-27-48-26-45)38-14-5-33(43)21-39(38)44/h5-14,21,26-28,30-32,40H,4,15-20,22-25H2,1-3H3,(H2,45,47,48)
• InChIKey: LKWOEEDCWZUHOM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 154.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.92
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide?

The IUPAC name of N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide (CID 88560720) is N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide.

What is the SMILES notation for N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide?

The canonical SMILES for N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide is CC(C)C(C(C)OCCCN=C=O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(C/N=C/N=C/N)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.

What is the InChIKey of N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide?

The InChIKey is LKWOEEDCWZUHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F2N9O5/c1-30(2)40(31(3)56-20-4-15-46-29-54)53-41(55)52(28-49-53)36-8-6-34(7-9-36)50-16-18-51(19-17-50)35-10-12-37(13-11-35)57-23-32-22-42(58-24-32,25-47-27-48-26-45)38-14-5-33(43)21-39(38)44/h5-14,21,26-28,30-32,40H,4,15-20,22-25H2,1-3H3,(H2,45,47,48).

What are the key properties of N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide?

N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide has a molecular weight of 799.92 g/mol, XLogP of 5.29, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(aminomethylidene)-N'-[[2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[2-(3-isocyanatopropoxy)-4-methylpentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]methanimidamide is sourced from PubChem (CID 88560720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).