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

C28H20ClF6N3O5 — CID 170105526

IUPAC3-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)COc3ccc(OC(F)(F)F)cc3Cl)CC12
InChIInChI=1S/C28H20ClF6N3O5/c29-20-12-18(43-28(33,34)35)5-7-23(20)42-14-24(39)37-8-9-38-22(13-37)25(40)36-21-6-4-16(11-19(21)26(38)41)15-2-1-3-17(10-15)27(30,31)32/h1-7,10-12,22H,8-9,13-14H2,(H,36,40)
InChIKeySGTUZJLOYAQUBF-UHFFFAOYSA-N
MW627.93 g/mol
LogP5.61
Rot. Bonds5

About 3-[2-[2-chloro-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-chloro-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 170105526) has the molecular formula C28H20ClF6N3O5 and a molecular weight of 627.93 g/mol. Its IUPAC name is 3-[2-[2-chloro-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-chloro-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 CID170105526
Molecular FormulaC28H20ClF6N3O5
Molecular Weight627.93 g/mol
Exact Mass627.10
IUPAC Name3-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)COc3ccc(OC(F)(F)F)cc3Cl)CC12
InChIInChI=1S/C28H20ClF6N3O5/c29-20-12-18(43-28(33,34)35)5-7-23(20)42-14-24(39)37-8-9-38-22(13-37)25(40)36-21-6-4-16(11-19(21)26(38)41)15-2-1-3-17(10-15)27(30,31)32/h1-7,10-12,22H,8-9,13-14H2,(H,36,40)
InChIKeySGTUZJLOYAQUBF-UHFFFAOYSA-N
XLogP5.61
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.93
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-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-chloro-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 170105526) is 3-[2-[2-chloro-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-chloro-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-chloro-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 O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)COc3ccc(OC(F)(F)F)cc3Cl)CC12.
What is the InChIKey of 3-[2-[2-chloro-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 SGTUZJLOYAQUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF6N3O5/c29-20-12-18(43-28(33,34)35)5-7-23(20)42-14-24(39)37-8-9-38-22(13-37)25(40)36-21-6-4-16(11-19(21)26(38)41)15-2-1-3-17(10-15)27(30,31)32/h1-7,10-12,22H,8-9,13-14H2,(H,36,40).
What are the key properties of 3-[2-[2-chloro-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-chloro-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 627.93 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-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 170105526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).