N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide

C10H12F3N3O3 — CID 50958937

IUPACN-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)N[C@@H]1C[C@H]2C(=O)NCC(=O)N2C1
InChIInChI=1S/C10H12F3N3O3/c11-10(12,13)2-7(17)15-5-1-6-9(19)14-3-8(18)16(6)4-5/h5-6H,1-4H2,(H,14,19)(H,15,17)/t5-,6+/m1/s1
InChIKeyLEUWIEDAISSQRG-RITPCOANSA-N
MW279.22 g/mol
LogP-0.85
Rot. Bonds2

About N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide

N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide (PubChem CID 50958937) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide
PubChem CID50958937
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC NameN-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)N[C@@H]1C[C@H]2C(=O)NCC(=O)N2C1
InChIInChI=1S/C10H12F3N3O3/c11-10(12,13)2-7(17)15-5-1-6-9(19)14-3-8(18)16(6)4-5/h5-6H,1-4H2,(H,14,19)(H,15,17)/t5-,6+/m1/s1
InChIKeyLEUWIEDAISSQRG-RITPCOANSA-N
XLogP-0.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide (CID 50958937) is N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)N[C@@H]1C[C@H]2C(=O)NCC(=O)N2C1.
What is the InChIKey of N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide?
The InChIKey is LEUWIEDAISSQRG-RITPCOANSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c11-10(12,13)2-7(17)15-5-1-6-9(19)14-3-8(18)16(6)4-5/h5-6H,1-4H2,(H,14,19)(H,15,17)/t5-,6+/m1/s1.
What are the key properties of N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide?
N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide has a molecular weight of 279.22 g/mol, XLogP of -0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 50958937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).