[3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate

C24H29FN2O4 — CID 46014189

IUPAC[3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1F)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C24H29FN2O4/c1-2-8-24(29)30-17-20(28)15-27(14-19-11-6-7-12-22(19)25)16-21-13-23(26-31-21)18-9-4-3-5-10-18/h3-7,9-12,20-21,28H,2,8,13-17H2,1H3
InChIKeyRFLXVEGBDGGWDI-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.53
Rot. Bonds11

About [3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate

[3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 46014189) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is [3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID46014189
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name[3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1F)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C24H29FN2O4/c1-2-8-24(29)30-17-20(28)15-27(14-19-11-6-7-12-22(19)25)16-21-13-23(26-31-21)18-9-4-3-5-10-18/h3-7,9-12,20-21,28H,2,8,13-17H2,1H3
InChIKeyRFLXVEGBDGGWDI-UHFFFAOYSA-N
XLogP3.53
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate (CID 46014189) is [3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(Cc1ccccc1F)CC1CC(c2ccccc2)=NO1.
What is the InChIKey of [3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is RFLXVEGBDGGWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-2-8-24(29)30-17-20(28)15-27(14-19-11-6-7-12-22(19)25)16-21-13-23(26-31-21)18-9-4-3-5-10-18/h3-7,9-12,20-21,28H,2,8,13-17H2,1H3.
What are the key properties of [3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate?
[3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 428.50 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 46014189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).