N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide

C33H37F2N5O4 — CID 177335108

About N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide

N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide (PubChem CID 177335108) has the molecular formula C33H37F2N5O4 and a molecular weight of 605.69 g/mol. Its IUPAC name is N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide.

Molecular Properties

• Compound Name: N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide
• PubChem CID: 177335108
• Molecular Formula: C33H37F2N5O4
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.28
• IUPAC Name: N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide
• SMILES: CNO[C@H](CCC=O)N(C=O)Cc1c(C)cccc1OCc1ccc(CN2CCN(c3ccc(C#N)c(F)c3)CC2)cc1F
• InChI: InChI=1S/C33H37F2N5O4/c1-24-5-3-6-32(29(24)21-40(23-42)33(44-37-2)7-4-16-41)43-22-27-9-8-25(17-30(27)34)20-38-12-14-39(15-13-38)28-11-10-26(19-36)31(35)18-28/h3,5-6,8-11,16-18,23,33,37H,4,7,12-15,20-22H2,1-2H3/t33-/m1/s1
• InChIKey: MZVPSPNKZGIOBS-MGBGTMOVSA-N
• XLogP: 4.46
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide?

The IUPAC name of N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide (CID 177335108) is N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide.

What is the SMILES notation for N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide?

The canonical SMILES for N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide is CNO[C@H](CCC=O)N(C=O)Cc1c(C)cccc1OCc1ccc(CN2CCN(c3ccc(C#N)c(F)c3)CC2)cc1F.

What is the InChIKey of N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide?

The InChIKey is MZVPSPNKZGIOBS-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H37F2N5O4/c1-24-5-3-6-32(29(24)21-40(23-42)33(44-37-2)7-4-16-41)43-22-27-9-8-25(17-30(27)34)20-38-12-14-39(15-13-38)28-11-10-26(19-36)31(35)18-28/h3,5-6,8-11,16-18,23,33,37H,4,7,12-15,20-22H2,1-2H3/t33-/m1/s1.

What are the key properties of N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide?

N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide has a molecular weight of 605.69 g/mol, XLogP of 4.46, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide is sourced from PubChem (CID 177335108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).