[(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H22F4N2O5 — CID 155826847

IUPAC[(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccco1)N1CCN2C[C@H](OCc3ccccc3F)C[C@H]2C1
InChIInChI=1S/C19H21FN2O3.C2HF3O2/c20-17-5-2-1-4-14(17)13-25-16-10-15-11-22(8-7-21(15)12-16)19(23)18-6-3-9-24-18;3-2(4,5)1(6)7/h1-6,9,15-16H,7-8,10-13H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeyXIBIUHSLEUTHTF-IDVLALEDSA-N
MW458.41 g/mol
LogP3.17
Rot. Bonds4

About [(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid

[(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155826847) has the molecular formula C21H22F4N2O5 and a molecular weight of 458.41 g/mol. Its IUPAC name is [(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155826847
Molecular FormulaC21H22F4N2O5
Molecular Weight458.41 g/mol
Exact Mass458.15
IUPAC Name[(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccco1)N1CCN2C[C@H](OCc3ccccc3F)C[C@H]2C1
InChIInChI=1S/C19H21FN2O3.C2HF3O2/c20-17-5-2-1-4-14(17)13-25-16-10-15-11-22(8-7-21(15)12-16)19(23)18-6-3-9-24-18;3-2(4,5)1(6)7/h1-6,9,15-16H,7-8,10-13H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeyXIBIUHSLEUTHTF-IDVLALEDSA-N
XLogP3.17
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 127022875
(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171692852
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2336332
[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(furan-2-yl)methanone
CID 42239830
3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 122540041
furan-2-yl-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]methanone
CID 119101589
[3-[(4-fluorophenyl)methoxy]piperidin-1-yl]-(furan-2-yl)methanone
CID 42844110
1-[3-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-phenylethanone
CID 46028682
6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one
CID 122540013
N-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide
CID 108946239
(2S)-N-[(2-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 37377039
furan-2-yl-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947254

Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155826847) is [(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccco1)N1CCN2C[C@H](OCc3ccccc3F)C[C@H]2C1.
What is the InChIKey of [(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XIBIUHSLEUTHTF-IDVLALEDSA-N. The full InChI is InChI=1S/C19H21FN2O3.C2HF3O2/c20-17-5-2-1-4-14(17)13-25-16-10-15-11-22(8-7-21(15)12-16)19(23)18-6-3-9-24-18;3-2(4,5)1(6)7/h1-6,9,15-16H,7-8,10-13H2;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of [(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).