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

C25H24ClFN2O2 — CID 46014266

IUPAC2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol
SMILESOC(CN(Cc1cccc(Cl)c1)CC1CC(c2ccc(F)cc2)=NO1)c1ccccc1
InChIInChI=1S/C25H24ClFN2O2/c26-21-8-4-5-18(13-21)15-29(17-25(30)20-6-2-1-3-7-20)16-23-14-24(28-31-23)19-9-11-22(27)12-10-19/h1-13,23,25,30H,14-17H2
InChIKeyLXLBTWMOSWMPSL-UHFFFAOYSA-N
MW438.93 g/mol
LogP5.21
Rot. Bonds8

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

2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol (PubChem CID 46014266) has the molecular formula C25H24ClFN2O2 and a molecular weight of 438.93 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol
PubChem CID46014266
Molecular FormulaC25H24ClFN2O2
Molecular Weight438.93 g/mol
Exact Mass438.15
IUPAC Name2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol
SMILESOC(CN(Cc1cccc(Cl)c1)CC1CC(c2ccc(F)cc2)=NO1)c1ccccc1
InChIInChI=1S/C25H24ClFN2O2/c26-21-8-4-5-18(13-21)15-29(17-25(30)20-6-2-1-3-7-20)16-23-14-24(28-31-23)19-9-11-22(27)12-10-19/h1-13,23,25,30H,14-17H2
InChIKeyLXLBTWMOSWMPSL-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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Related Compounds

2-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-1-phenylethanol
CID 46014190
2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol
CID 46014291
(2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 98629494
(2S)-1-[(3-chlorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93177204
(2R)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 98629458
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-methoxypropan-2-ol
CID 98629576
(2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 99728815
(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 98434096
(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99728754
(2S)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177306
(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
CID 98629322
(2S)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93177322

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol (CID 46014266) is 2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol is OC(CN(Cc1cccc(Cl)c1)CC1CC(c2ccc(F)cc2)=NO1)c1ccccc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol?
The InChIKey is LXLBTWMOSWMPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O2/c26-21-8-4-5-18(13-21)15-29(17-25(30)20-6-2-1-3-7-20)16-23-14-24(28-31-23)19-9-11-22(27)12-10-19/h1-13,23,25,30H,14-17H2.
What are the key properties of 2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol?
2-[(3-chlorophenyl)methyl-[[3-(4-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-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol is sourced from PubChem (CID 46014266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).