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

C23H26ClFN2O2 — CID 98629783

IUPAC(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C23H26ClFN2O2/c1-2-3-4-21(28)15-27(14-17-5-11-20(25)12-6-17)16-22-13-23(26-29-22)18-7-9-19(24)10-8-18/h2,5-12,21-22,28H,1,3-4,13-16H2/t21-,22-/m1/s1
InChIKeyXSDSKALTTVZUEE-FGZHOGPDSA-N
MW416.92 g/mol
LogP4.80
Rot. Bonds10

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

(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol (PubChem CID 98629783) has the molecular formula C23H26ClFN2O2 and a molecular weight of 416.92 g/mol. Its IUPAC name is (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol
PubChem CID98629783
Molecular FormulaC23H26ClFN2O2
Molecular Weight416.92 g/mol
Exact Mass416.17
IUPAC Name(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C23H26ClFN2O2/c1-2-3-4-21(28)15-27(14-17-5-11-20(25)12-6-17)16-22-13-23(26-29-22)18-7-9-19(24)10-8-18/h2,5-12,21-22,28H,1,3-4,13-16H2/t21-,22-/m1/s1
InChIKeyXSDSKALTTVZUEE-FGZHOGPDSA-N
XLogP4.80
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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-[(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-[(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-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-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 98629549
(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-methoxypropan-2-ol
CID 93177712
1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-methoxypropan-2-ol
CID 46014544
(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol
CID 98629906
(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99728451
(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-[benzyl-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629340

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol?
The IUPAC name of (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol (CID 98629783) is (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol?
The canonical SMILES for (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol is C=CCC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol?
The InChIKey is XSDSKALTTVZUEE-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H26ClFN2O2/c1-2-3-4-21(28)15-27(14-17-5-11-20(25)12-6-17)16-22-13-23(26-29-22)18-7-9-19(24)10-8-18/h2,5-12,21-22,28H,1,3-4,13-16H2/t21-,22-/m1/s1.
What are the key properties of (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol?
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol has a molecular weight of 416.92 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 98629783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).