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

C26H27FN2O2 — CID 93177489

IUPAC(2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESO[C@H](Cc1ccccc1)CN(Cc1ccccc1)C[C@@H]1CC(c2ccccc2F)=NO1
InChIInChI=1S/C26H27FN2O2/c27-25-14-8-7-13-24(25)26-16-23(31-28-26)19-29(17-21-11-5-2-6-12-21)18-22(30)15-20-9-3-1-4-10-20/h1-14,22-23,30H,15-19H2/t22-,23+/m1/s1
InChIKeyHJZYRRJFNFLEPM-PKTZIBPZSA-N
MW418.51 g/mol
LogP4.42
Rot. Bonds9

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

(2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol (PubChem CID 93177489) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is (2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
PubChem CID93177489
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name(2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESO[C@H](Cc1ccccc1)CN(Cc1ccccc1)C[C@@H]1CC(c2ccccc2F)=NO1
InChIInChI=1S/C26H27FN2O2/c27-25-14-8-7-13-24(25)26-16-23(31-28-26)19-29(17-21-11-5-2-6-12-21)18-22(30)15-20-9-3-1-4-10-20/h1-14,22-23,30H,15-19H2/t22-,23+/m1/s1
InChIKeyHJZYRRJFNFLEPM-PKTZIBPZSA-N
XLogP4.42
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 98629238
1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46014288
(2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93177479
(2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 98629899
2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol
CID 46014291
(2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93177633
(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
N-benzyl-N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42790217
(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
(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
CID 98629322
5-benzyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 59544919

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The IUPAC name of (2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol (CID 93177489) is (2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol.
What is the SMILES notation for (2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The canonical SMILES for (2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol is O[C@H](Cc1ccccc1)CN(Cc1ccccc1)C[C@@H]1CC(c2ccccc2F)=NO1.
What is the InChIKey of (2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The InChIKey is HJZYRRJFNFLEPM-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H27FN2O2/c27-25-14-8-7-13-24(25)26-16-23(31-28-26)19-29(17-21-11-5-2-6-12-21)18-22(30)15-20-9-3-1-4-10-20/h1-14,22-23,30H,15-19H2/t22-,23+/m1/s1.
What are the key properties of (2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
(2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol has a molecular weight of 418.51 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 93177489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).