2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol

C25H24ClFN2O2 — CID 46014306

IUPAC2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol
SMILESOC(CN(Cc1ccc(F)cc1)CC1CC(c2ccc(Cl)cc2)=NO1)c1ccccc1
InChIInChI=1S/C25H24ClFN2O2/c26-21-10-8-19(9-11-21)24-14-23(31-28-24)16-29(15-18-6-12-22(27)13-7-18)17-25(30)20-4-2-1-3-5-20/h1-13,23,25,30H,14-17H2
InChIKeyRXGRISKPTXXVQF-UHFFFAOYSA-N
MW438.93 g/mol
LogP5.21
Rot. Bonds8

About 2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol

2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol (PubChem CID 46014306) has the molecular formula C25H24ClFN2O2 and a molecular weight of 438.93 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol
PubChem CID46014306
Molecular FormulaC25H24ClFN2O2
Molecular Weight438.93 g/mol
Exact Mass438.15
IUPAC Name2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol
SMILESOC(CN(Cc1ccc(F)cc1)CC1CC(c2ccc(Cl)cc2)=NO1)c1ccccc1
InChIInChI=1S/C25H24ClFN2O2/c26-21-10-8-19(9-11-21)24-14-23(31-28-24)16-29(15-18-6-12-22(27)13-7-18)17-25(30)20-4-2-1-3-5-20/h1-13,23,25,30H,14-17H2
InChIKeyRXGRISKPTXXVQF-UHFFFAOYSA-N
XLogP5.21
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol?
The IUPAC name of 2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol (CID 46014306) is 2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol is OC(CN(Cc1ccc(F)cc1)CC1CC(c2ccc(Cl)cc2)=NO1)c1ccccc1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol?
The InChIKey is RXGRISKPTXXVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O2/c26-21-10-8-19(9-11-21)24-14-23(31-28-24)16-29(15-18-6-12-22(27)13-7-18)17-25(30)20-4-2-1-3-5-20/h1-13,23,25,30H,14-17H2.
What are the key properties of 2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol?
2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol has a molecular weight of 438.93 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-1-phenylethanol is sourced from PubChem (CID 46014306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).