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

C25H24ClFN2O2 — CID 46014291

IUPAC2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol
SMILESOC(CN(Cc1cccc(Cl)c1)CC1CC(c2ccccc2F)=NO1)c1ccccc1
InChIInChI=1S/C25H24ClFN2O2/c26-20-10-6-7-18(13-20)15-29(17-25(30)19-8-2-1-3-9-19)16-21-14-24(28-31-21)22-11-4-5-12-23(22)27/h1-13,21,25,30H,14-17H2
InChIKeyIFAYMVSPTMFJPH-UHFFFAOYSA-N
MW438.93 g/mol
LogP5.21
Rot. Bonds8

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

2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol (PubChem CID 46014291) has the molecular formula C25H24ClFN2O2 and a molecular weight of 438.93 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol
PubChem CID46014291
Molecular FormulaC25H24ClFN2O2
Molecular Weight438.93 g/mol
Exact Mass438.15
IUPAC Name2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol
SMILESOC(CN(Cc1cccc(Cl)c1)CC1CC(c2ccccc2F)=NO1)c1ccccc1
InChIInChI=1S/C25H24ClFN2O2/c26-20-10-6-7-18(13-20)15-29(17-25(30)19-8-2-1-3-9-19)16-21-14-24(28-31-21)22-11-4-5-12-23(22)27/h1-13,21,25,30H,14-17H2
InChIKeyIFAYMVSPTMFJPH-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-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol (CID 46014291) is 2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol is OC(CN(Cc1cccc(Cl)c1)CC1CC(c2ccccc2F)=NO1)c1ccccc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol?
The InChIKey is IFAYMVSPTMFJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O2/c26-20-10-6-7-18(13-20)15-29(17-25(30)19-8-2-1-3-9-19)16-21-14-24(28-31-21)22-11-4-5-12-23(22)27/h1-13,21,25,30H,14-17H2.
What are the key properties of 2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol?
2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]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-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol is sourced from PubChem (CID 46014291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).