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

C24H26F3N2O6P — CID 87890103

IUPACN-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(OC(F)(F)F)cc2)cc1)OCC
InChIInChI=1S/C24H26F3N2O6P/c1-3-32-36(31,33-4-2)16-17-5-10-20(11-6-17)29-22(30)14-9-19-15-28-35-23(19)18-7-12-21(13-8-18)34-24(25,26)27/h5-8,10-13,15H,3-4,9,14,16H2,1-2H3,(H,29,30)
InChIKeyLJGKNZVXSSCVPK-UHFFFAOYSA-N
MW526.45 g/mol
LogP6.58
Rot. Bonds12

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

N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide (PubChem CID 87890103) has the molecular formula C24H26F3N2O6P and a molecular weight of 526.45 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide
PubChem CID87890103
Molecular FormulaC24H26F3N2O6P
Molecular Weight526.45 g/mol
Exact Mass526.15
IUPAC NameN-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(OC(F)(F)F)cc2)cc1)OCC
InChIInChI=1S/C24H26F3N2O6P/c1-3-32-36(31,33-4-2)16-17-5-10-20(11-6-17)29-22(30)14-9-19-15-28-35-23(19)18-7-12-21(13-8-18)34-24(25,26)27/h5-8,10-13,15H,3-4,9,14,16H2,1-2H3,(H,29,30)
InChIKeyLJGKNZVXSSCVPK-UHFFFAOYSA-N
XLogP6.58
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.45
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 10276319
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide
CID 87890022
3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 87889750
N-[4-(diethoxyphosphorylmethyl)phenyl]-4-(5-phenyl-1,2-oxazol-4-yl)butanamide
CID 22221010
N-[4-(2-diethoxyphosphorylethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 22221166
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 87889547
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylphenyl)-1,2-oxazol-4-yl]propanamide
CID 87889954
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(2,4-difluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 87889597
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(3-methyl-5-phenyl-1,2-oxazol-4-yl)propanamide
CID 86591382
2-amino-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide;hydrochloride
CID 87467855
N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 87893244
3-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 50832165

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide?
The IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide (CID 87890103) is N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide.
What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide?
The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide is CCOP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(OC(F)(F)F)cc2)cc1)OCC.
What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide?
The InChIKey is LJGKNZVXSSCVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N2O6P/c1-3-32-36(31,33-4-2)16-17-5-10-20(11-6-17)29-22(30)14-9-19-15-28-35-23(19)18-7-12-21(13-8-18)34-24(25,26)27/h5-8,10-13,15H,3-4,9,14,16H2,1-2H3,(H,29,30).
What are the key properties of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide?
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide has a molecular weight of 526.45 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide is sourced from PubChem (CID 87890103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).