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

C18H20F3N3O4 — CID 126461841

IUPAC(7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(OC(F)(F)F)cc3)CCN2C1=O
InChIInChI=1S/C18H20F3N3O4/c1-10(2)14-17(27)24-8-7-23(9-13(24)15(25)22-14)16(26)11-3-5-12(6-4-11)28-18(19,20)21/h3-6,10,13-14H,7-9H2,1-2H3,(H,22,25)/t13-,14+/m1/s1
InChIKeySFNUMVUKOGERHJ-KGLIPLIRSA-N
MW399.37 g/mol
LogP1.39
Rot. Bonds3

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

(7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126461841) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is (7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126461841
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name(7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(OC(F)(F)F)cc3)CCN2C1=O
InChIInChI=1S/C18H20F3N3O4/c1-10(2)14-17(27)24-8-7-23(9-13(24)15(25)22-14)16(26)11-3-5-12(6-4-11)28-18(19,20)21/h3-6,10,13-14H,7-9H2,1-2H3,(H,22,25)/t13-,14+/m1/s1
InChIKeySFNUMVUKOGERHJ-KGLIPLIRSA-N
XLogP1.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852889
(7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858518
(7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56853815
(7R,9aR)-2-(3,5-dichlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461096
(7R,9aR)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460899
(7S,9aR)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854468
(4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56860100
(7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461749
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119579326
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126460691

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126461841) is (7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CC(C)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(OC(F)(F)F)cc3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is SFNUMVUKOGERHJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-10(2)14-17(27)24-8-7-23(9-13(24)15(25)22-14)16(26)11-3-5-12(6-4-11)28-18(19,20)21/h3-6,10,13-14H,7-9H2,1-2H3,(H,22,25)/t13-,14+/m1/s1.
What are the key properties of (7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 399.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126461841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).