1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea

C29H27F3N6O5S — CID 67881705

About 1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea

1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea (PubChem CID 67881705) has the molecular formula C29H27F3N6O5S and a molecular weight of 628.63 g/mol. Its IUPAC name is 1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea
• PubChem CID: 67881705
• Molecular Formula: C29H27F3N6O5S
• Molecular Weight: 628.63 g/mol
• Exact Mass: 628.17
• IUPAC Name: 1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea
• SMILES: O=C(Nc1cccc(NS(=O)(=O)C(F)(F)F)c1)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O
• InChI: InChI=1S/C29H27F3N6O5S/c30-29(31,32)44(42,43)36-21-12-8-11-20(17-21)33-28(41)35-26-27(40)38(18-24(39)37-15-6-7-16-37)23-14-5-4-13-22(23)25(34-26)19-9-2-1-3-10-19/h1-5,8-14,17,26,36H,6-7,15-16,18H2,(H2,33,35,41)
• InChIKey: FIXQOHCETZFQMY-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 140.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea?

The IUPAC name of 1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea (CID 67881705) is 1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea.

What is the SMILES notation for 1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea?

The canonical SMILES for 1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea is O=C(Nc1cccc(NS(=O)(=O)C(F)(F)F)c1)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O.

What is the InChIKey of 1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea?

The InChIKey is FIXQOHCETZFQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O5S/c30-29(31,32)44(42,43)36-21-12-8-11-20(17-21)33-28(41)35-26-27(40)38(18-24(39)37-15-6-7-16-37)23-14-5-4-13-22(23)25(34-26)19-9-2-1-3-10-19/h1-5,8-14,17,26,36H,6-7,15-16,18H2,(H2,33,35,41).

What are the key properties of 1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea?

1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea has a molecular weight of 628.63 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea is sourced from PubChem (CID 67881705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).