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

C17H18F3N3O5 — CID 56852889

IUPAC(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(OC(F)(F)F)cc3)CCN2C1=O
InChIInChI=1S/C17H18F3N3O5/c1-9(24)13-16(27)23-7-6-22(8-12(23)14(25)21-13)15(26)10-2-4-11(5-3-10)28-17(18,19)20/h2-5,9,12-13,24H,6-8H2,1H3,(H,21,25)/t9-,12-,13+/m1/s1
InChIKeyXPCDDLFILXTAJQ-WQAKAFBOSA-N
MW401.34 g/mol
LogP0.12
Rot. Bonds3

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

(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56852889) has the molecular formula C17H18F3N3O5 and a molecular weight of 401.34 g/mol. Its IUPAC name is (7S,9aR)-7-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56852889
Molecular FormulaC17H18F3N3O5
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(OC(F)(F)F)cc3)CCN2C1=O
InChIInChI=1S/C17H18F3N3O5/c1-9(24)13-16(27)23-7-6-22(8-12(23)14(25)21-13)15(26)10-2-4-11(5-3-10)28-17(18,19)20/h2-5,9,12-13,24H,6-8H2,1H3,(H,21,25)/t9-,12-,13+/m1/s1
InChIKeyXPCDDLFILXTAJQ-WQAKAFBOSA-N
XLogP0.12
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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)-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
(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
(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119579326
(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
(7R,9aR)-2-(4-ethylbenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859130
(7R,9aR)-7-methyl-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461146
(7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461494

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56852889) is (7S,9aR)-7-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is C[C@@H](O)[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-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is XPCDDLFILXTAJQ-WQAKAFBOSA-N. The full InChI is InChI=1S/C17H18F3N3O5/c1-9(24)13-16(27)23-7-6-22(8-12(23)14(25)21-13)15(26)10-2-4-11(5-3-10)28-17(18,19)20/h2-5,9,12-13,24H,6-8H2,1H3,(H,21,25)/t9-,12-,13+/m1/s1.
What are the key properties of (7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 401.34 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56852889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).