N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

C23H23F5N2O4 — CID 155865967

IUPACN-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-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(Cc3cc(F)ccc3F)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N2O2.C2HF3O2/c1-27-12-20(26)24-21-16-5-3-2-4-15(16)17-10-25(11-18(17)21)9-13-8-14(22)6-7-19(13)23;3-2(4,5)1(6)7/h2-8,17-18,21H,9-12H2,1H3,(H,24,26);(H,6,7)/t17-,18-,21+;/m0./s1
InChIKeyMVYXYQMWRKAUEQ-ZTLGLYPESA-N
MW486.44 g/mol
LogP3.63
Rot. Bonds5

About N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-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-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155865967) has the molecular formula C23H23F5N2O4 and a molecular weight of 486.44 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-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-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID155865967
Molecular FormulaC23H23F5N2O4
Molecular Weight486.44 g/mol
Exact Mass486.16
IUPAC NameN-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-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(Cc3cc(F)ccc3F)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N2O2.C2HF3O2/c1-27-12-20(26)24-21-16-5-3-2-4-15(16)17-10-25(11-18(17)21)9-13-8-14(22)6-7-19(13)23;3-2(4,5)1(6)7/h2-8,17-18,21H,9-12H2,1H3,(H,24,26);(H,6,7)/t17-,18-,21+;/m0./s1
InChIKeyMVYXYQMWRKAUEQ-ZTLGLYPESA-N
XLogP3.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-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-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 118744861
N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide
CID 129554750
N-[(3aR,4S,8bR)-2-[(3,3-difluorocyclobutyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide
CID 129554761
N-[(3aR,4S,8bR)-2-[(2,4-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide
CID 129554777
N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide
CID 129554829
N-[(3aR,4S,8bR)-2-[(2,4-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide
CID 129554837
N-[(3aR,4S,8bR)-2-[(3-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide
CID 129554838
N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide
CID 129554843
N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-difluoroacetamide
CID 129554880
N-[(3aR,4S,8bR)-2-[(3,3-difluorocyclobutyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide
CID 129554945
N-[(3aR,4S,8bR)-2-[(3-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide
CID 129555016
N-[(3aR,4S,8bR)-2-[(2,4-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-difluoroacetamide
CID 129555020

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-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-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (CID 155865967) is N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-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-[(2,5-difluorophenyl)methyl]-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-[(2,5-difluorophenyl)methyl]-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(Cc3cc(F)ccc3F)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MVYXYQMWRKAUEQ-ZTLGLYPESA-N. The full InChI is InChI=1S/C21H22F2N2O2.C2HF3O2/c1-27-12-20(26)24-21-16-5-3-2-4-15(16)17-10-25(11-18(17)21)9-13-8-14(22)6-7-19(13)23;3-2(4,5)1(6)7/h2-8,17-18,21H,9-12H2,1H3,(H,24,26);(H,6,7)/t17-,18-,21+;/m0./s1.
What are the key properties of N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-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-[(2,5-difluorophenyl)methyl]-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 486.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-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 155865967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).