2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide

C32H32F3N3O3 — CID 19056265

About 2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide

2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide (PubChem CID 19056265) has the molecular formula C32H32F3N3O3 and a molecular weight of 563.62 g/mol. Its IUPAC name is 2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• PubChem CID: 19056265
• Molecular Formula: C32H32F3N3O3
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.24
• IUPAC Name: 2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1ccc(O)cc1)C2c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C32H32F3N3O3/c1-31(2)17-25-29(27(40)18-31)30(21-9-11-22(12-10-21)32(33,34)35)38(26-6-4-3-5-24(26)37-25)19-28(41)36-16-15-20-7-13-23(39)14-8-20/h3-14,30,37,39H,15-19H2,1-2H3,(H,36,41)
• InChIKey: QTKYCHQHDRSQOI-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide (CID 19056265) is 2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1ccc(O)cc1)C2c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?

The InChIKey is QTKYCHQHDRSQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O3/c1-31(2)17-25-29(27(40)18-31)30(21-9-11-22(12-10-21)32(33,34)35)38(26-6-4-3-5-24(26)37-25)19-28(41)36-16-15-20-7-13-23(39)14-8-20/h3-14,30,37,39H,15-19H2,1-2H3,(H,36,41).

What are the key properties of 2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?

2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide has a molecular weight of 563.62 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide is sourced from PubChem (CID 19056265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).