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

C18H20F3N3O3 — CID 56859792

IUPAC(7R,9aR)-7-propan-2-yl-2-[4-(trifluoromethyl)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(C(F)(F)F)cc3)CCN2C1=O
InChIInChI=1S/C18H20F3N3O3/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)18(19,20)21/h3-6,10,13-14H,7-9H2,1-2H3,(H,22,25)/t13-,14-/m1/s1
InChIKeyJLVCTCVTLCQNAN-ZIAGYGMSSA-N
MW383.37 g/mol
LogP1.51
Rot. Bonds2

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

(7R,9aR)-7-propan-2-yl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56859792) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is (7R,9aR)-7-propan-2-yl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-7-propan-2-yl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56859792
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name(7R,9aR)-7-propan-2-yl-2-[4-(trifluoromethyl)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(C(F)(F)F)cc3)CCN2C1=O
InChIInChI=1S/C18H20F3N3O3/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)18(19,20)21/h3-6,10,13-14H,7-9H2,1-2H3,(H,22,25)/t13-,14-/m1/s1
InChIKeyJLVCTCVTLCQNAN-ZIAGYGMSSA-N
XLogP1.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-7-propan-2-yl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-7-propan-2-yl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56859792) is (7R,9aR)-7-propan-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 (7R,9aR)-7-propan-2-yl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-7-propan-2-yl-2-[4-(trifluoromethyl)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(C(F)(F)F)cc3)CCN2C1=O.
What is the InChIKey of (7R,9aR)-7-propan-2-yl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is JLVCTCVTLCQNAN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H20F3N3O3/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)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 (7R,9aR)-7-propan-2-yl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-7-propan-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 383.37 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-7-propan-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 56859792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).