4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C25H20F6N4O2 — CID 22318023

About 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22318023) has the molecular formula C25H20F6N4O2 and a molecular weight of 522.45 g/mol. Its IUPAC name is 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• PubChem CID: 22318023
• Molecular Formula: C25H20F6N4O2
• Molecular Weight: 522.45 g/mol
• Exact Mass: 522.15
• IUPAC Name: 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• SMILES: CN(C)c1ccc(-c2cccc(C3=Nc4cc(OCC(F)(F)F)c(C(F)(F)F)cc4NC(=O)C3)c2)cn1
• InChI: InChI=1S/C25H20F6N4O2/c1-35(2)22-7-6-16(12-32-22)14-4-3-5-15(8-14)18-11-23(36)34-19-9-17(25(29,30)31)21(10-20(19)33-18)37-13-24(26,27)28/h3-10,12H,11,13H2,1-2H3,(H,34,36)
• InChIKey: ULKWFGBJSXTQEC-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The IUPAC name of 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22318023) is 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

What is the SMILES notation for 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The canonical SMILES for 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CN(C)c1ccc(-c2cccc(C3=Nc4cc(OCC(F)(F)F)c(C(F)(F)F)cc4NC(=O)C3)c2)cn1.

What is the InChIKey of 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The InChIKey is ULKWFGBJSXTQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N4O2/c1-35(2)22-7-6-16(12-32-22)14-4-3-5-15(8-14)18-11-23(36)34-19-9-17(25(29,30)31)21(10-20(19)33-18)37-13-24(26,27)28/h3-10,12H,11,13H2,1-2H3,(H,34,36).

What are the key properties of 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 522.45 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22318023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).