(3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C17H15F3N6O3 — CID 91913144

IUPAC(3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)Nc2ccccc21
InChIInChI=1S/C17H15F3N6O3/c18-17(19,20)16-24-23-12-8-25(5-6-26(12)16)13(27)7-11-15(29)21-10-4-2-1-3-9(10)14(28)22-11/h1-4,11H,5-8H2,(H,21,29)(H,22,28)/t11-/m1/s1
InChIKeyVMGIKRCBGURBMO-LLVKDONJSA-N
MW408.34 g/mol
LogP0.78
Rot. Bonds2

About (3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

(3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 91913144) has the molecular formula C17H15F3N6O3 and a molecular weight of 408.34 g/mol. Its IUPAC name is (3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID91913144
Molecular FormulaC17H15F3N6O3
Molecular Weight408.34 g/mol
Exact Mass408.12
IUPAC Name(3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)Nc2ccccc21
InChIInChI=1S/C17H15F3N6O3/c18-17(19,20)16-24-23-12-8-25(5-6-26(12)16)13(27)7-11-15(29)21-10-4-2-1-3-9(10)14(28)22-11/h1-4,11H,5-8H2,(H,21,29)(H,22,28)/t11-/m1/s1
InChIKeyVMGIKRCBGURBMO-LLVKDONJSA-N
XLogP0.78
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione with MolForge

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Related Compounds

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3-{4-benzyl-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide
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N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
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3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
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CID 2715733
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3-{4-[(4-fluorophenyl)methyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 91913144) is (3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1N[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)Nc2ccccc21.
What is the InChIKey of (3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is VMGIKRCBGURBMO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15F3N6O3/c18-17(19,20)16-24-23-12-8-25(5-6-26(12)16)13(27)7-11-15(29)21-10-4-2-1-3-9(10)14(28)22-11/h1-4,11H,5-8H2,(H,21,29)(H,22,28)/t11-/m1/s1.
What are the key properties of (3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 408.34 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 91913144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).