(8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol

C20H20F3N3O4 — CID 167171094

IUPAC(8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol
SMILESO=[N+]([O-])c1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCN2CC[C@@H](O)[C@@H]2C1
InChIInChI=1S/C20H20F3N3O4/c21-20(22,23)18-17(30-13-4-2-1-3-5-13)7-6-14(26(28)29)19(18)25-11-10-24-9-8-16(27)15(24)12-25/h1-7,15-16,27H,8-12H2/t15-,16+/m0/s1
InChIKeyZPJXRYZHDDAGQX-JKSUJKDBSA-N
MW423.39 g/mol
LogP3.66
Rot. Bonds4

About (8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol

(8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol (PubChem CID 167171094) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is (8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol.

Molecular Properties

Compound Name(8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol
PubChem CID167171094
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name(8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol
SMILESO=[N+]([O-])c1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCN2CC[C@@H](O)[C@@H]2C1
InChIInChI=1S/C20H20F3N3O4/c21-20(22,23)18-17(30-13-4-2-1-3-5-13)7-6-14(26(28)29)19(18)25-11-10-24-9-8-16(27)15(24)12-25/h1-7,15-16,27H,8-12H2/t15-,16+/m0/s1
InChIKeyZPJXRYZHDDAGQX-JKSUJKDBSA-N
XLogP3.66
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol with MolForge

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Related Compounds

(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol
CID 167649518
(8R,8aS)-2-[3-cyclopropyloxy-6-nitro-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine
CID 167171105
2-[(8R,8aS)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione
CID 167609607
2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione
CID 167609605
tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
CID 167194519
2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione
CID 167170991
tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
CID 167194383
N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 163381516
N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171123
tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate
CID 167544326
1-(2-fluoro-6-nitrophenyl)pyrrolidin-3-ol
CID 75993954
[(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid
CID 174219943

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol?
The IUPAC name of (8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol (CID 167171094) is (8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol.
What is the SMILES notation for (8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol?
The canonical SMILES for (8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol is O=[N+]([O-])c1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCN2CC[C@@H](O)[C@@H]2C1.
What is the InChIKey of (8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol?
The InChIKey is ZPJXRYZHDDAGQX-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c21-20(22,23)18-17(30-13-4-2-1-3-5-13)7-6-14(26(28)29)19(18)25-11-10-24-9-8-16(27)15(24)12-25/h1-7,15-16,27H,8-12H2/t15-,16+/m0/s1.
What are the key properties of (8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol?
(8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol has a molecular weight of 423.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol is sourced from PubChem (CID 167171094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).