5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid

C26H26F3N3O5 — CID 7143025

About 5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 7143025) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is 5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 7143025
• Molecular Formula: C26H26F3N3O5
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.18
• IUPAC Name: 5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: CC(C)(CC(=O)O)CC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1
• InChI: InChI=1S/C26H26F3N3O5/c1-25(2,13-22(34)35)12-21(33)31-8-9-32-20(14-31)23(36)30-19-7-6-16(11-18(19)24(32)37)15-4-3-5-17(10-15)26(27,28)29/h3-7,10-11,20H,8-9,12-14H2,1-2H3,(H,30,36)(H,34,35)/t20-/m0/s1
• InChIKey: QPBQCRDIPKYGKY-FQEVSTJZSA-N
• XLogP: 3.87
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 7143025) is 5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1.

What is the InChIKey of 5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is QPBQCRDIPKYGKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-25(2,13-22(34)35)12-21(33)31-8-9-32-20(14-31)23(36)30-19-7-6-16(11-18(19)24(32)37)15-4-3-5-17(10-15)26(27,28)29/h3-7,10-11,20H,8-9,12-14H2,1-2H3,(H,30,36)(H,34,35)/t20-/m0/s1.

What are the key properties of 5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid?

5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 517.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 7143025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).