3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide

C30H28ClF2N4O5P — CID 21088561

IUPAC3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H28ClF2N4O5P/c1-3-40-43(39,41-4-2)30(32,33)21-11-15-23(16-12-21)35-27(38)18-17-26-28(20-9-13-22(31)14-10-20)36-29(42-26)37-19-34-24-7-5-6-8-25(24)37/h5-16,19H,3-4,17-18H2,1-2H3,(H,35,38)
InChIKeyAMELVNFDNITNEM-UHFFFAOYSA-N
MW629.00 g/mol
LogP8.22
Rot. Bonds12

About 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide

3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide (PubChem CID 21088561) has the molecular formula C30H28ClF2N4O5P and a molecular weight of 629.00 g/mol. Its IUPAC name is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide
PubChem CID21088561
Molecular FormulaC30H28ClF2N4O5P
Molecular Weight629.00 g/mol
Exact Mass628.15
IUPAC Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H28ClF2N4O5P/c1-3-40-43(39,41-4-2)30(32,33)21-11-15-23(16-12-21)35-27(38)18-17-26-28(20-9-13-22(31)14-10-20)36-29(42-26)37-19-34-24-7-5-6-8-25(24)37/h5-16,19H,3-4,17-18H2,1-2H3,(H,35,38)
InChIKeyAMELVNFDNITNEM-UHFFFAOYSA-N
XLogP8.22
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.00
LogP ≤ 58.22
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-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide?
The IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide (CID 21088561) is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide.
What is the SMILES notation for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide?
The canonical SMILES for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide is CCOP(=O)(OCC)C(F)(F)c1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide?
The InChIKey is AMELVNFDNITNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N4O5P/c1-3-40-43(39,41-4-2)30(32,33)21-11-15-23(16-12-21)35-27(38)18-17-26-28(20-9-13-22(31)14-10-20)36-29(42-26)37-19-34-24-7-5-6-8-25(24)37/h5-16,19H,3-4,17-18H2,1-2H3,(H,35,38).
What are the key properties of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide?
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide has a molecular weight of 629.00 g/mol, XLogP of 8.22, 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-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanamide is sourced from PubChem (CID 21088561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).