1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine

C41H52FN5O3 — CID 23633442

About 1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine

1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine (PubChem CID 23633442) has the molecular formula C41H52FN5O3 and a molecular weight of 681.90 g/mol. Its IUPAC name is 1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine
• PubChem CID: 23633442
• Molecular Formula: C41H52FN5O3
• Molecular Weight: 681.90 g/mol
• Exact Mass: 681.41
• IUPAC Name: 1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine
• SMILES: COc1ccc(N2CCN(C(c3nc(Cc4ccccc4)c(N4CCOCC4)o3)C3CCC(C(c4cccc(F)c4)N(C)C)CC3)CC2)cc1
• InChI: InChI=1S/C41H52FN5O3/c1-44(2)38(33-10-7-11-34(42)29-33)31-12-14-32(15-13-31)39(46-22-20-45(21-23-46)35-16-18-36(48-3)19-17-35)40-43-37(28-30-8-5-4-6-9-30)41(50-40)47-24-26-49-27-25-47/h4-11,16-19,29,31-32,38-39H,12-15,20-28H2,1-3H3
• InChIKey: VSYCXNDUXITLIT-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 57.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.90
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine?

The IUPAC name of 1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine (CID 23633442) is 1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine?

The canonical SMILES for 1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine is COc1ccc(N2CCN(C(c3nc(Cc4ccccc4)c(N4CCOCC4)o3)C3CCC(C(c4cccc(F)c4)N(C)C)CC3)CC2)cc1.

What is the InChIKey of 1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine?

The InChIKey is VSYCXNDUXITLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52FN5O3/c1-44(2)38(33-10-7-11-34(42)29-33)31-12-14-32(15-13-31)39(46-22-20-45(21-23-46)35-16-18-36(48-3)19-17-35)40-43-37(28-30-8-5-4-6-9-30)41(50-40)47-24-26-49-27-25-47/h4-11,16-19,29,31-32,38-39H,12-15,20-28H2,1-3H3.

What are the key properties of 1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine?

1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine has a molecular weight of 681.90 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine is sourced from PubChem (CID 23633442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).