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

C19H22F3N3O3 — CID 56852845

IUPAC(7R,9aR)-7-(2-methylpropyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)C[C@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C1=O
InChIInChI=1S/C19H22F3N3O3/c1-11(2)9-14-18(28)25-8-7-24(10-15(25)16(26)23-14)17(27)12-3-5-13(6-4-12)19(20,21)22/h3-6,11,14-15H,7-10H2,1-2H3,(H,23,26)/t14-,15-/m1/s1
InChIKeyIRNNFFCPQDFGPC-HUUCEWRRSA-N
MW397.40 g/mol
LogP1.90
Rot. Bonds3

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

(7R,9aR)-7-(2-methylpropyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56852845) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is (7R,9aR)-7-(2-methylpropyl)-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-(2-methylpropyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56852845
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name(7R,9aR)-7-(2-methylpropyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)C[C@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C1=O
InChIInChI=1S/C19H22F3N3O3/c1-11(2)9-14-18(28)25-8-7-24(10-15(25)16(26)23-14)17(27)12-3-5-13(6-4-12)19(20,21)22/h3-6,11,14-15H,7-10H2,1-2H3,(H,23,26)/t14-,15-/m1/s1
InChIKeyIRNNFFCPQDFGPC-HUUCEWRRSA-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

Analyze (7R,9aR)-7-(2-methylpropyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(2S)-2-{[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
(1-Isopropylpiperidin-4-yl)(4-(piperidin-1-ylmethyl)phenyl)methanone
CID 10359235
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432
Benzamide, N-(1-acetyl-4-piperidinyl)-4-fluoro-
CID 9816738
N-3-trifluoromethylbenzoyl-L-leucine-glycine nitrile (35)
CID 127054405
N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
CID 155567513
N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 2097244
3-[1-(3-Fluoro-benzoyl)-piperidin-4-ylamino]-pyrrolidine-2,5-dione
CID 2997104
N-[2-(cyclopropylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 4785645
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 7610454
N-methyl-4-[2-[methyl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 70693582
N-{1-[(2-Fluoro-benzylcarbamoyl)-methyl]-piperidin-4-yl}-benzamide
CID 650083

Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-7-(2-methylpropyl)-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-(2-methylpropyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56852845) is (7R,9aR)-7-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CC(C)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-(2-methylpropyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is IRNNFFCPQDFGPC-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-11(2)9-14-18(28)25-8-7-24(10-15(25)16(26)23-14)17(27)12-3-5-13(6-4-12)19(20,21)22/h3-6,11,14-15H,7-10H2,1-2H3,(H,23,26)/t14-,15-/m1/s1.
What are the key properties of (7R,9aR)-7-(2-methylpropyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-7-(2-methylpropyl)-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 (7R,9aR)-7-(2-methylpropyl)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56852845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).