(7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C19H23F3N4O3 — CID 56859347

IUPAC(7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESNCCCC[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C1=O
InChIInChI=1S/C19H23F3N4O3/c20-19(21,22)13-6-4-12(5-7-13)17(28)25-9-10-26-15(11-25)16(27)24-14(18(26)29)3-1-2-8-23/h4-7,14-15H,1-3,8-11,23H2,(H,24,27)/t14-,15+/m0/s1
InChIKeyVSIXAPNNIDNOIN-LSDHHAIUSA-N
MW412.41 g/mol
LogP0.99
Rot. Bonds5

About (7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56859347) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is (7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56859347
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name(7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESNCCCC[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C1=O
InChIInChI=1S/C19H23F3N4O3/c20-19(21,22)13-6-4-12(5-7-13)17(28)25-9-10-26-15(11-25)16(27)24-14(18(26)29)3-1-2-8-23/h4-7,14-15H,1-3,8-11,23H2,(H,24,27)/t14-,15+/m0/s1
InChIKeyVSIXAPNNIDNOIN-LSDHHAIUSA-N
XLogP0.99
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56859347) is (7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is NCCCC[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is VSIXAPNNIDNOIN-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c20-19(21,22)13-6-4-12(5-7-13)17(28)25-9-10-26-15(11-25)16(27)24-14(18(26)29)3-1-2-8-23/h4-7,14-15H,1-3,8-11,23H2,(H,24,27)/t14-,15+/m0/s1.
What are the key properties of (7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 412.41 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-(4-aminobutyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56859347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).