3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C29H23F6N3O5 — CID 169133605

IUPAC3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCc1cc(OC(F)(F)F)ccc1OCC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)C2C1
InChIInChI=1S/C29H23F6N3O5/c1-16-11-20(43-29(33,34)35)6-8-24(16)42-15-25(39)37-9-10-38-23(14-37)26(40)36-22-7-5-18(13-21(22)27(38)41)17-3-2-4-19(12-17)28(30,31)32/h2-8,11-13,23H,9-10,14-15H2,1H3,(H,36,40)
InChIKeyPVTSWQQULVRABX-UHFFFAOYSA-N
MW607.51 g/mol
LogP5.26
Rot. Bonds5

About 3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 169133605) has the molecular formula C29H23F6N3O5 and a molecular weight of 607.51 g/mol. Its IUPAC name is 3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID169133605
Molecular FormulaC29H23F6N3O5
Molecular Weight607.51 g/mol
Exact Mass607.15
IUPAC Name3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCc1cc(OC(F)(F)F)ccc1OCC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)C2C1
InChIInChI=1S/C29H23F6N3O5/c1-16-11-20(43-29(33,34)35)6-8-24(16)42-15-25(39)37-9-10-38-23(14-37)26(40)36-22-7-5-18(13-21(22)27(38)41)17-3-2-4-19(12-17)28(30,31)32/h2-8,11-13,23H,9-10,14-15H2,1H3,(H,36,40)
InChIKeyPVTSWQQULVRABX-UHFFFAOYSA-N
XLogP5.26
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 169133605) is 3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is Cc1cc(OC(F)(F)F)ccc1OCC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)C2C1.
What is the InChIKey of 3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is PVTSWQQULVRABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N3O5/c1-16-11-20(43-29(33,34)35)6-8-24(16)42-15-25(39)37-9-10-38-23(14-37)26(40)36-22-7-5-18(13-21(22)27(38)41)17-3-2-4-19(12-17)28(30,31)32/h2-8,11-13,23H,9-10,14-15H2,1H3,(H,36,40).
What are the key properties of 3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 607.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 169133605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).