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

C30H30FN4O5P — CID 87796894

IUPAC3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(F)cc2)cc1)OCC
InChIInChI=1S/C30H30FN4O5P/c1-3-38-41(37,39-4-2)19-21-9-15-24(16-10-21)33-28(36)18-17-27-29(22-11-13-23(31)14-12-22)34-30(40-27)35-20-32-25-7-5-6-8-26(25)35/h5-16,20H,3-4,17-19H2,1-2H3,(H,33,36)
InChIKeyWDBVHNIRCYTPOJ-UHFFFAOYSA-N
MW576.57 g/mol
LogP7.16
Rot. Bonds12

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

3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide (PubChem CID 87796894) has the molecular formula C30H30FN4O5P and a molecular weight of 576.57 g/mol. Its IUPAC name is 3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
PubChem CID87796894
Molecular FormulaC30H30FN4O5P
Molecular Weight576.57 g/mol
Exact Mass576.19
IUPAC Name3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(F)cc2)cc1)OCC
InChIInChI=1S/C30H30FN4O5P/c1-3-38-41(37,39-4-2)19-21-9-15-24(16-10-21)33-28(36)18-17-27-29(22-11-13-23(31)14-12-22)34-30(40-27)35-20-32-25-7-5-6-8-26(25)35/h5-16,20H,3-4,17-19H2,1-2H3,(H,33,36)
InChIKeyWDBVHNIRCYTPOJ-UHFFFAOYSA-N
XLogP7.16
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide (CID 87796894) is 3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The canonical SMILES for 3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide is CCOP(=O)(Cc1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(F)cc2)cc1)OCC.
What is the InChIKey of 3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The InChIKey is WDBVHNIRCYTPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN4O5P/c1-3-38-41(37,39-4-2)19-21-9-15-24(16-10-21)33-28(36)18-17-27-29(22-11-13-23(31)14-12-22)34-30(40-27)35-20-32-25-7-5-6-8-26(25)35/h5-16,20H,3-4,17-19H2,1-2H3,(H,33,36).
What are the key properties of 3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide has a molecular weight of 576.57 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzimidazol-1-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide is sourced from PubChem (CID 87796894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).