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

C24H29Cl2FN2O3 — CID 46014344

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

1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 46014344) has the molecular formula C24H29Cl2FN2O3 and a molecular weight of 483.41 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-(2-methylpropoxy)propan-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-(2-methylpropoxy)propan-2-ol
• PubChem CID: 46014344
• Molecular Formula: C24H29Cl2FN2O3
• Molecular Weight: 483.41 g/mol
• Exact Mass: 482.15
• IUPAC Name: 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: CC(C)COCC(O)CN(Cc1cccc(F)c1)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1
• InChI: InChI=1S/C24H29Cl2FN2O3/c1-16(2)14-31-15-20(30)12-29(11-17-4-3-5-19(27)8-17)13-21-10-24(28-32-21)18-6-7-22(25)23(26)9-18/h3-9,16,20-21,30H,10-15H2,1-2H3
• InChIKey: ABLAMMKBLCYGAE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.41
LogP ≤ 5	5.16
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-(2-methylpropoxy)propan-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-(2-methylpropoxy)propan-2-ol (CID 46014344) is 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-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-(2-methylpropoxy)propan-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-(2-methylpropoxy)propan-2-ol is CC(C)COCC(O)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-(2-methylpropoxy)propan-2-ol?

The InChIKey is ABLAMMKBLCYGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2FN2O3/c1-16(2)14-31-15-20(30)12-29(11-17-4-3-5-19(27)8-17)13-21-10-24(28-32-21)18-6-7-22(25)23(26)9-18/h3-9,16,20-21,30H,10-15H2,1-2H3.

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-(2-methylpropoxy)propan-2-ol?

1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 483.41 g/mol, XLogP of 5.16, 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-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 46014344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).