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

C26H26F2N2O3 — CID 98629549

IUPAC(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESO[C@@H](COc1ccccc1)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C26H26F2N2O3/c27-21-10-6-19(7-11-21)15-30(16-23(31)18-32-24-4-2-1-3-5-24)17-25-14-26(29-33-25)20-8-12-22(28)13-9-20/h1-13,23,25,31H,14-18H2/t23-,25-/m1/s1
InChIKeyKNSXJQQFPXPRDE-ILBGXUMGSA-N
MW452.50 g/mol
LogP4.40
Rot. Bonds10

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

(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 98629549) has the molecular formula C26H26F2N2O3 and a molecular weight of 452.50 g/mol. Its IUPAC name is (2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
PubChem CID98629549
Molecular FormulaC26H26F2N2O3
Molecular Weight452.50 g/mol
Exact Mass452.19
IUPAC Name(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESO[C@@H](COc1ccccc1)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C26H26F2N2O3/c27-21-10-6-19(7-11-21)15-30(16-23(31)18-32-24-4-2-1-3-5-24)17-25-14-26(29-33-25)20-8-12-22(28)13-9-20/h1-13,23,25,31H,14-18H2/t23-,25-/m1/s1
InChIKeyKNSXJQQFPXPRDE-ILBGXUMGSA-N
XLogP4.40
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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-[(2-chlorophenyl)methyl-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 98629646
(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
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
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
(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol
CID 98629660
(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
(2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177389
(2R)-1-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 98629786
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629380
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of (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) is (2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol is O[C@@H](COc1ccccc1)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of (2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is KNSXJQQFPXPRDE-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H26F2N2O3/c27-21-10-6-19(7-11-21)15-30(16-23(31)18-32-24-4-2-1-3-5-24)17-25-14-26(29-33-25)20-8-12-22(28)13-9-20/h1-13,23,25,31H,14-18H2/t23-,25-/m1/s1.
What are the key properties of (2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol?
(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 452.50 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 98629549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).