N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

C24H26F4N2O5 — CID 155868363

IUPACN-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N[C@@H]1c2ccccc2[C@@H]2CN(CCOc3cccc(F)c3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25FN2O3.C2HF3O2/c1-27-14-21(26)24-22-18-8-3-2-7-17(18)19-12-25(13-20(19)22)9-10-28-16-6-4-5-15(23)11-16;3-2(4,5)1(6)7/h2-8,11,19-20,22H,9-10,12-14H2,1H3,(H,24,26);(H,6,7)/t19-,20-,22+;/m0./s1
InChIKeyWJFMXYHOGNOISK-MBQLYDGSSA-N
MW498.47 g/mol
LogP3.37
Rot. Bonds7

About N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155868363) has the molecular formula C24H26F4N2O5 and a molecular weight of 498.47 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID155868363
Molecular FormulaC24H26F4N2O5
Molecular Weight498.47 g/mol
Exact Mass498.18
IUPAC NameN-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N[C@@H]1c2ccccc2[C@@H]2CN(CCOc3cccc(F)c3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25FN2O3.C2HF3O2/c1-27-14-21(26)24-22-18-8-3-2-7-17(18)19-12-25(13-20(19)22)9-10-28-16-6-4-5-15(23)11-16;3-2(4,5)1(6)7/h2-8,11,19-20,22H,9-10,12-14H2,1H3,(H,24,26);(H,6,7)/t19-,20-,22+;/m0./s1
InChIKeyWJFMXYHOGNOISK-MBQLYDGSSA-N
XLogP3.37
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155868364
N-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide
CID 131679157
N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155868101
2-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-N-phenylacetamide
CID 36947804
1-[2-(3-fluorophenoxy)ethyl]-N-phenylpiperidine-3-carboxamide
CID 46444102
1-[2-(3-fluorophenoxy)ethyl]-N-methylpiperidin-3-amine
CID 119919442
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
N-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
CID 126731076
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
benzene;1-[2-(3-fluorophenoxy)ethyl]-3-propylazetidine;5,6,7,8-tetrahydronaphthalen-2-ol
CID 145309195
1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119905101
2-(3-fluorophenoxy)-N-(3-methoxypropyl)acetamide
CID 60626010

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (CID 155868363) is N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is COCC(=O)N[C@@H]1c2ccccc2[C@@H]2CN(CCOc3cccc(F)c3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is WJFMXYHOGNOISK-MBQLYDGSSA-N. The full InChI is InChI=1S/C22H25FN2O3.C2HF3O2/c1-27-14-21(26)24-22-18-8-3-2-7-17(18)19-12-25(13-20(19)22)9-10-28-16-6-4-5-15(23)11-16;3-2(4,5)1(6)7/h2-8,11,19-20,22H,9-10,12-14H2,1H3,(H,24,26);(H,6,7)/t19-,20-,22+;/m0./s1.
What are the key properties of N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 498.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).