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

C27H28ClFN2O3 — CID 46014292

IUPAC1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESOC(COCc1ccccc1)CN(Cc1cccc(Cl)c1)CC1CC(c2ccccc2F)=NO1
InChIInChI=1S/C27H28ClFN2O3/c28-22-10-6-9-21(13-22)15-31(16-23(32)19-33-18-20-7-2-1-3-8-20)17-24-14-27(30-34-24)25-11-4-5-12-26(25)29/h1-13,23-24,32H,14-19H2
InChIKeyATHVCOCDINHFLE-UHFFFAOYSA-N
MW482.98 g/mol
LogP5.05
Rot. Bonds11

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

1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 46014292) has the molecular formula C27H28ClFN2O3 and a molecular weight of 482.98 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID46014292
Molecular FormulaC27H28ClFN2O3
Molecular Weight482.98 g/mol
Exact Mass482.18
IUPAC Name1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESOC(COCc1ccccc1)CN(Cc1cccc(Cl)c1)CC1CC(c2ccccc2F)=NO1
InChIInChI=1S/C27H28ClFN2O3/c28-22-10-6-9-21(13-22)15-31(16-23(32)19-33-18-20-7-2-1-3-8-20)17-24-14-27(30-34-24)25-11-4-5-12-26(25)29/h1-13,23-24,32H,14-19H2
InChIKeyATHVCOCDINHFLE-UHFFFAOYSA-N
XLogP5.05
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.98
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 46014292) is 1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is OC(COCc1ccccc1)CN(Cc1cccc(Cl)c1)CC1CC(c2ccccc2F)=NO1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is ATHVCOCDINHFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O3/c28-22-10-6-9-21(13-22)15-31(16-23(32)19-33-18-20-7-2-1-3-8-20)17-24-14-27(30-34-24)25-11-4-5-12-26(25)29/h1-13,23-24,32H,14-19H2.
What are the key properties of 1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 482.98 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 46014292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).