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

C26H25F3N2O2 — CID 93177633

IUPAC(2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESO[C@H](Cc1ccccc1)CN(Cc1ccc(F)cc1F)C[C@@H]1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C26H25F3N2O2/c27-21-9-6-19(7-10-21)26-14-24(33-30-26)17-31(15-20-8-11-22(28)13-25(20)29)16-23(32)12-18-4-2-1-3-5-18/h1-11,13,23-24,32H,12,14-17H2/t23-,24+/m1/s1
InChIKeyCXRMFFBPHLGXKU-RPWUZVMVSA-N
MW454.49 g/mol
LogP4.70
Rot. Bonds9

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

(2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol (PubChem CID 93177633) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is (2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
PubChem CID93177633
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name(2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESO[C@H](Cc1ccccc1)CN(Cc1ccc(F)cc1F)C[C@@H]1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C26H25F3N2O2/c27-21-9-6-19(7-10-21)26-14-24(33-30-26)17-31(15-20-8-11-22(28)13-25(20)29)16-23(32)12-18-4-2-1-3-5-18/h1-11,13,23-24,32H,12,14-17H2/t23-,24+/m1/s1
InChIKeyCXRMFFBPHLGXKU-RPWUZVMVSA-N
XLogP4.70
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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-[(2,4-difluorophenyl)methyl-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99730494
(2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99731136
(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-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93177489
(2S)-1-[(3-chlorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93177204
(2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 98629494
1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46014351
(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-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol
CID 98629660
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 46014318
2-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol
CID 46014266

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The IUPAC name of (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) is (2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol.
What is the SMILES notation for (2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The canonical SMILES for (2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol is O[C@H](Cc1ccccc1)CN(Cc1ccc(F)cc1F)C[C@@H]1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of (2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The InChIKey is CXRMFFBPHLGXKU-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H25F3N2O2/c27-21-9-6-19(7-10-21)26-14-24(33-30-26)17-31(15-20-8-11-22(28)13-25(20)29)16-23(32)12-18-4-2-1-3-5-18/h1-11,13,23-24,32H,12,14-17H2/t23-,24+/m1/s1.
What are the key properties of (2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
(2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol has a molecular weight of 454.49 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 93177633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).