3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C28H23F3N6O3 — CID 134461069

About 3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461069) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is 3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461069
• Molecular Formula: C28H23F3N6O3
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.18
• IUPAC Name: 3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(C(F)(F)F)cc2N2CCOCC2)o1
• InChI: InChI=1S/C28H23F3N6O3/c29-28(30,31)18-10-11-20(22(16-18)37-12-14-39-15-13-37)26-35-36-27(40-26)34-24-25(38)32-21-9-5-4-8-19(21)23(33-24)17-6-2-1-3-7-17/h1-11,16,24H,12-15H2,(H,32,38)(H,34,36)
• InChIKey: BIKYRWAAMVTAJE-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461069) is 3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(C(F)(F)F)cc2N2CCOCC2)o1.

What is the InChIKey of 3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is BIKYRWAAMVTAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O3/c29-28(30,31)18-10-11-20(22(16-18)37-12-14-39-15-13-37)26-35-36-27(40-26)34-24-25(38)32-21-9-5-4-8-19(21)23(33-24)17-6-2-1-3-7-17/h1-11,16,24H,12-15H2,(H,32,38)(H,34,36).

What are the key properties of 3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 548.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).