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

C26H26ClFN2O2 — CID 46014353

IUPAC1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESOC(Cc1ccccc1)CN(Cc1ccccc1Cl)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C26H26ClFN2O2/c27-25-9-5-4-8-21(25)16-30(17-23(31)14-19-6-2-1-3-7-19)18-24-15-26(29-32-24)20-10-12-22(28)13-11-20/h1-13,23-24,31H,14-18H2
InChIKeyOMDWDIARZSHAKF-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.08
Rot. Bonds9

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

1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol (PubChem CID 46014353) has the molecular formula C26H26ClFN2O2 and a molecular weight of 452.96 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
PubChem CID46014353
Molecular FormulaC26H26ClFN2O2
Molecular Weight452.96 g/mol
Exact Mass452.17
IUPAC Name1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESOC(Cc1ccccc1)CN(Cc1ccccc1Cl)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C26H26ClFN2O2/c27-25-9-5-4-8-21(25)16-30(17-23(31)14-19-6-2-1-3-7-19)18-24-15-26(29-32-24)20-10-12-22(28)13-11-20/h1-13,23-24,31H,14-18H2
InChIKeyOMDWDIARZSHAKF-UHFFFAOYSA-N
XLogP5.08
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-Fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-1-phenylethanol
CID 42838580
1-[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-fluorophenyl)methyl]methanamine
CID 45950004
N-[(2-chlorophenyl)methyl]-1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 45950035
N-[(2-chlorophenyl)methyl]-1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 45950068
1-[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(2,4-difluorophenyl)methyl]methanamine
CID 45950078
1-[(3-Fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 46014160
1-[(3-Chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol
CID 46014195
1-[Benzyl({[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl})amino]pentan-2-OL
CID 46014226
{[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl}(3-ethoxy-2-hydroxypropyl)[(2-fluorophenyl)methyl]amine
CID 46014234
2-[(3-Chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol
CID 46014266
[(3-Chlorophenyl)methyl]({[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl})[2-hydroxy-3-(propan-2-yloxy)propyl]amine
CID 46014268
1-[[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropan-2-ol
CID 46014272

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The IUPAC name of 1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol (CID 46014353) is 1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol is OC(Cc1ccccc1)CN(Cc1ccccc1Cl)CC1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The InChIKey is OMDWDIARZSHAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O2/c27-25-9-5-4-8-21(25)16-30(17-23(31)14-19-6-2-1-3-7-19)18-24-15-26(29-32-24)20-10-12-22(28)13-11-20/h1-13,23-24,31H,14-18H2.
What are the key properties of 1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol has a molecular weight of 452.96 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 46014353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).