1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C24H31FN2O3 — CID 46014182

IUPAC1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC(C)(C)OCC(O)CN(Cc1ccc(F)cc1)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C24H31FN2O3/c1-24(2,3)29-17-21(28)15-27(14-18-9-11-20(25)12-10-18)16-22-13-23(26-30-22)19-7-5-4-6-8-19/h4-12,21-22,28H,13-17H2,1-3H3
InChIKeyDQFGLAYYLOBEOW-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.00
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 46014182) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID46014182
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC(C)(C)OCC(O)CN(Cc1ccc(F)cc1)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C24H31FN2O3/c1-24(2,3)29-17-21(28)15-27(14-18-9-11-20(25)12-10-18)16-22-13-23(26-30-22)19-7-5-4-6-8-19/h4-12,21-22,28H,13-17H2,1-3H3
InChIKeyDQFGLAYYLOBEOW-UHFFFAOYSA-N
XLogP4.00
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[benzyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177650
1-[benzyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46014370
1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-methoxypropan-2-ol
CID 46014544
(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
CID 98629322
(2R)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 98629441
(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol
CID 98629660
(2R)-1-[(4-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93178138
(2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 98629809
(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 98629549
(2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 98629403
(2S)-1-[(4-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93178152
(2R)-1-[(3-methoxyphenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177678

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of 1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 46014182) is 1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CC(C)(C)OCC(O)CN(Cc1ccc(F)cc1)CC1CC(c2ccccc2)=NO1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is DQFGLAYYLOBEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-24(2,3)29-17-21(28)15-27(14-18-9-11-20(25)12-10-18)16-22-13-23(26-30-22)19-7-5-4-6-8-19/h4-12,21-22,28H,13-17H2,1-3H3.
What are the key properties of 1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 414.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 46014182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).