N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide

C21H22FN2O5P — CID 87889547

IUPACN-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
SMILESCOP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(F)cc2)cc1)OC
InChIInChI=1S/C21H22FN2O5P/c1-27-30(26,28-2)14-15-3-10-19(11-4-15)24-20(25)12-7-17-13-23-29-21(17)16-5-8-18(22)9-6-16/h3-6,8-11,13H,7,12,14H2,1-2H3,(H,24,25)
InChIKeyAIWLIYJYLAJRHO-UHFFFAOYSA-N
MW432.39 g/mol
LogP5.04
Rot. Bonds9

About N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide

N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide (PubChem CID 87889547) has the molecular formula C21H22FN2O5P and a molecular weight of 432.39 g/mol. Its IUPAC name is N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
PubChem CID87889547
Molecular FormulaC21H22FN2O5P
Molecular Weight432.39 g/mol
Exact Mass432.13
IUPAC NameN-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
SMILESCOP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(F)cc2)cc1)OC
InChIInChI=1S/C21H22FN2O5P/c1-27-30(26,28-2)14-15-3-10-19(11-4-15)24-20(25)12-7-17-13-23-29-21(17)16-5-8-18(22)9-6-16/h3-6,8-11,13H,7,12,14H2,1-2H3,(H,24,25)
InChIKeyAIWLIYJYLAJRHO-UHFFFAOYSA-N
XLogP5.04
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide?
The IUPAC name of N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide (CID 87889547) is N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide.
What is the SMILES notation for N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide?
The canonical SMILES for N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide is COP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(F)cc2)cc1)OC.
What is the InChIKey of N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide?
The InChIKey is AIWLIYJYLAJRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN2O5P/c1-27-30(26,28-2)14-15-3-10-19(11-4-15)24-20(25)12-7-17-13-23-29-21(17)16-5-8-18(22)9-6-16/h3-6,8-11,13H,7,12,14H2,1-2H3,(H,24,25).
What are the key properties of N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide?
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide has a molecular weight of 432.39 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide is sourced from PubChem (CID 87889547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).