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

C24H29FN2O4 — CID 46014204

IUPAC[3-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1cccc(F)c1)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C24H29FN2O4/c1-2-7-24(29)30-17-21(28)15-27(14-18-8-6-11-20(25)12-18)16-22-13-23(26-31-22)19-9-4-3-5-10-19/h3-6,8-12,21-22,28H,2,7,13-17H2,1H3
InChIKeyBAQDBLMDVNPJGN-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.53
Rot. Bonds11

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

[3-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 46014204) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is [3-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID46014204
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name[3-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1cccc(F)c1)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C24H29FN2O4/c1-2-7-24(29)30-17-21(28)15-27(14-18-8-6-11-20(25)12-18)16-22-13-23(26-31-22)19-9-4-3-5-10-19/h3-6,8-12,21-22,28H,2,7,13-17H2,1H3
InChIKeyBAQDBLMDVNPJGN-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-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate (CID 46014204) is [3-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(Cc1cccc(F)c1)CC1CC(c2ccccc2)=NO1.
What is the InChIKey of [3-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is BAQDBLMDVNPJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-2-7-24(29)30-17-21(28)15-27(14-18-8-6-11-20(25)12-18)16-22-13-23(26-31-22)19-9-4-3-5-10-19/h3-6,8-12,21-22,28H,2,7,13-17H2,1H3.
What are the key properties of [3-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate?
[3-[(3-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-[(3-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 46014204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).