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

C19H22F3N3O3 — CID 56852136

IUPAC(7S,9aR)-7-[(2S)-butan-2-yl]-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C1=O
InChIInChI=1S/C19H22F3N3O3/c1-3-11(2)15-18(28)25-9-8-24(10-14(25)16(26)23-15)17(27)12-4-6-13(7-5-12)19(20,21)22/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,23,26)/t11-,14+,15-/m0/s1
InChIKeyFYKTYCCJQBICMV-GLQYFDAESA-N
MW397.40 g/mol
LogP1.90
Rot. Bonds3

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

(7S,9aR)-7-[(2S)-butan-2-yl]-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56852136) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is (7S,9aR)-7-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56852136
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name(7S,9aR)-7-[(2S)-butan-2-yl]-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C1=O
InChIInChI=1S/C19H22F3N3O3/c1-3-11(2)15-18(28)25-9-8-24(10-14(25)16(26)23-15)17(27)12-4-6-13(7-5-12)19(20,21)22/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,23,26)/t11-,14+,15-/m0/s1
InChIKeyFYKTYCCJQBICMV-GLQYFDAESA-N
XLogP1.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56852136) is (7S,9aR)-7-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CC[C@H](C)[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-[(2S)-butan-2-yl]-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is FYKTYCCJQBICMV-GLQYFDAESA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-3-11(2)15-18(28)25-9-8-24(10-14(25)16(26)23-15)17(27)12-4-6-13(7-5-12)19(20,21)22/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,23,26)/t11-,14+,15-/m0/s1.
What are the key properties of (7S,9aR)-7-[(2S)-butan-2-yl]-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-[(2S)-butan-2-yl]-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 397.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-[(2S)-butan-2-yl]-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56852136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).