N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide

C16H16F3N3O4 — CID 56859733

IUPACN-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(F)c(F)cc3F)CN2C1=O
InChIInChI=1S/C16H16F3N3O4/c1-6(23)13-16(26)22-5-7(2-12(22)15(25)21-13)20-14(24)8-3-10(18)11(19)4-9(8)17/h3-4,6-7,12-13,23H,2,5H2,1H3,(H,20,24)(H,21,25)/t6-,7+,12+,13+/m1/s1
InChIKeyHIDNMDIPSGYKEO-GETAHOEMSA-N
MW371.32 g/mol
LogP-0.32
Rot. Bonds3

About N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide

N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide (PubChem CID 56859733) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide
PubChem CID56859733
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC NameN-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(F)c(F)cc3F)CN2C1=O
InChIInChI=1S/C16H16F3N3O4/c1-6(23)13-16(26)22-5-7(2-12(22)15(25)21-13)20-14(24)8-3-10(18)11(19)4-9(8)17/h3-4,6-7,12-13,23H,2,5H2,1H3,(H,20,24)(H,21,25)/t6-,7+,12+,13+/m1/s1
InChIKeyHIDNMDIPSGYKEO-GETAHOEMSA-N
XLogP-0.32
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide?
The IUPAC name of N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide (CID 56859733) is N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide is C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(F)c(F)cc3F)CN2C1=O.
What is the InChIKey of N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide?
The InChIKey is HIDNMDIPSGYKEO-GETAHOEMSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-6(23)13-16(26)22-5-7(2-12(22)15(25)21-13)20-14(24)8-3-10(18)11(19)4-9(8)17/h3-4,6-7,12-13,23H,2,5H2,1H3,(H,20,24)(H,21,25)/t6-,7+,12+,13+/m1/s1.
What are the key properties of N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide?
N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide has a molecular weight of 371.32 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide is sourced from PubChem (CID 56859733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).