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

C32H24F6N4O2 — CID 169133688

IUPAC9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-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(Cc3ccc(-c4cccc(C(F)(F)F)c4)cn3)CC12
InChIInChI=1S/C32H24F6N4O2/c33-31(34,35)23-5-1-3-19(13-23)21-8-10-27-26(15-21)30(44)42-12-11-41(18-28(42)29(43)40-27)17-25-9-7-22(16-39-25)20-4-2-6-24(14-20)32(36,37)38/h1-10,13-16,28H,11-12,17-18H2,(H,40,43)
InChIKeyJYKLRMNFVXXWHM-UHFFFAOYSA-N
MW610.56 g/mol
LogP6.73
Rot. Bonds4

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

9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 169133688) has the molecular formula C32H24F6N4O2 and a molecular weight of 610.56 g/mol. Its IUPAC name is 9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID169133688
Molecular FormulaC32H24F6N4O2
Molecular Weight610.56 g/mol
Exact Mass610.18
IUPAC Name9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-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(Cc3ccc(-c4cccc(C(F)(F)F)c4)cn3)CC12
InChIInChI=1S/C32H24F6N4O2/c33-31(34,35)23-5-1-3-19(13-23)21-8-10-27-26(15-21)30(44)42-12-11-41(18-28(42)29(43)40-27)17-25-9-7-22(16-39-25)20-4-2-6-24(14-20)32(36,37)38/h1-10,13-16,28H,11-12,17-18H2,(H,40,43)
InChIKeyJYKLRMNFVXXWHM-UHFFFAOYSA-N
XLogP6.73
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3859001
2-[5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
CID 3533369
3-(pyrazine-2-carbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3676351
5,11-dioxo-N-phenyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3816654
9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133714
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
(4aR)-3-[4-(dimethylamino)benzoyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7051636
4-[2-[5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]-3,5-dimethylbenzonitrile
CID 169133562
8-prop-2-enoxy-2-[3-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 85006566
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
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
[2-[[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 7134933

Frequently Asked Questions

What is the IUPAC name of 9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 169133688) is 9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-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(Cc3ccc(-c4cccc(C(F)(F)F)c4)cn3)CC12.
What is the InChIKey of 9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is JYKLRMNFVXXWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F6N4O2/c33-31(34,35)23-5-1-3-19(13-23)21-8-10-27-26(15-21)30(44)42-12-11-41(18-28(42)29(43)40-27)17-25-9-7-22(16-39-25)20-4-2-6-24(14-20)32(36,37)38/h1-10,13-16,28H,11-12,17-18H2,(H,40,43).
What are the key properties of 9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 610.56 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(trifluoromethyl)phenyl]-3-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 169133688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).