1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol

C28H36FN3O3 — CID 42843766

About 1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol

1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 42843766) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 42843766
• Molecular Formula: C28H36FN3O3
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.27
• IUPAC Name: 1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: CC(C)COCC(O)CN(Cc1ccc(F)cc1)Cc1c(-c2ccccc2)noc1N1CCCC1
• InChI: InChI=1S/C28H36FN3O3/c1-21(2)19-34-20-25(33)17-31(16-22-10-12-24(29)13-11-22)18-26-27(23-8-4-3-5-9-23)30-35-28(26)32-14-6-7-15-32/h3-5,8-13,21,25,33H,6-7,14-20H2,1-2H3
• InChIKey: ZUOZWJZOOKHKGL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 61.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?

The IUPAC name of 1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol (CID 42843766) is 1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?

The canonical SMILES for 1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol is CC(C)COCC(O)CN(Cc1ccc(F)cc1)Cc1c(-c2ccccc2)noc1N1CCCC1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?

The InChIKey is ZUOZWJZOOKHKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-21(2)19-34-20-25(33)17-31(16-22-10-12-24(29)13-11-22)18-26-27(23-8-4-3-5-9-23)30-35-28(26)32-14-6-7-15-32/h3-5,8-13,21,25,33H,6-7,14-20H2,1-2H3.

What are the key properties of 1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?

1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 481.61 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 42843766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).