4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide

C38H48Cl2FN3O5S — CID 139345473

About 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide

4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide (PubChem CID 139345473) has the molecular formula C38H48Cl2FN3O5S and a molecular weight of 748.79 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide
• PubChem CID: 139345473
• Molecular Formula: C38H48Cl2FN3O5S
• Molecular Weight: 748.79 g/mol
• Exact Mass: 747.27
• IUPAC Name: 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide
• SMILES: CCCCCCCCCCCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(F)c1
• InChI: InChI=1S/C38H48Cl2FN3O5S/c1-2-3-4-5-6-7-8-9-10-11-19-50(46,47)43-38(45)26-17-18-33(32(41)21-26)44-23-27-20-28(44)22-34(27)48-24-29-36(42-49-37(29)25-15-16-25)35-30(39)13-12-14-31(35)40/h12-14,17-18,21,25,27-28,34H,2-11,15-16,19-20,22-24H2,1H3,(H,43,45)/t27-,28-,34+/m0/s1
• InChIKey: PFDCFKMBLJAFBT-ITAFUGMPSA-N
• XLogP: 9.83
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.79
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide?

The IUPAC name of 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide (CID 139345473) is 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide.

What is the SMILES notation for 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide?

The canonical SMILES for 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide is CCCCCCCCCCCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(F)c1.

What is the InChIKey of 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide?

The InChIKey is PFDCFKMBLJAFBT-ITAFUGMPSA-N. The full InChI is InChI=1S/C38H48Cl2FN3O5S/c1-2-3-4-5-6-7-8-9-10-11-19-50(46,47)43-38(45)26-17-18-33(32(41)21-26)44-23-27-20-28(44)22-34(27)48-24-29-36(42-49-37(29)25-15-16-25)35-30(39)13-12-14-31(35)40/h12-14,17-18,21,25,27-28,34H,2-11,15-16,19-20,22-24H2,1H3,(H,43,45)/t27-,28-,34+/m0/s1.

What are the key properties of 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide?

4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide has a molecular weight of 748.79 g/mol, XLogP of 9.83, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide is sourced from PubChem (CID 139345473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).