1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol

C27H27Cl2FN2O3 — CID 46014343

About 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol

1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 46014343) has the molecular formula C27H27Cl2FN2O3 and a molecular weight of 517.43 g/mol. Its IUPAC name is 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
• PubChem CID: 46014343
• Molecular Formula: C27H27Cl2FN2O3
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.14
• IUPAC Name: 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
• SMILES: OC(COCc1ccccc1)CN(Cc1cccc(F)c1)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1
• InChI: InChI=1S/C27H27Cl2FN2O3/c28-25-10-9-21(12-26(25)29)27-13-24(35-31-27)16-32(14-20-7-4-8-22(30)11-20)15-23(33)18-34-17-19-5-2-1-3-6-19/h1-12,23-24,33H,13-18H2
• InChIKey: SBXIXSPGMAALMJ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?

The IUPAC name of 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (CID 46014343) is 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.

What is the SMILES notation for 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?

The canonical SMILES for 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is OC(COCc1ccccc1)CN(Cc1cccc(F)c1)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1.

What is the InChIKey of 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?

The InChIKey is SBXIXSPGMAALMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN2O3/c28-25-10-9-21(12-26(25)29)27-13-24(35-31-27)16-32(14-20-7-4-8-22(30)11-20)15-23(33)18-34-17-19-5-2-1-3-6-19/h1-12,23-24,33H,13-18H2.

What are the key properties of 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?

1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 517.43 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 46014343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).