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

C22H29F3N2O5 — CID 155866926

IUPACN-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCOCC(=O)N[C@@H]1c2ccccc2[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O3.C2HF3O2/c1-24-8-9-25-13-19(23)21-20-16-5-3-2-4-15(16)17-11-22(12-18(17)20)10-14-6-7-14;3-2(4,5)1(6)7/h2-5,14,17-18,20H,6-13H2,1H3,(H,21,23);(H,6,7)/t17-,18-,20+;/m0./s1
InChIKeyLZAZBWAIYJYQEA-RYODLJSBSA-N
MW458.48 g/mol
LogP2.58
Rot. Bonds8

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

N-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155866926) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155866926
Molecular FormulaC22H29F3N2O5
Molecular Weight458.48 g/mol
Exact Mass458.20
IUPAC NameN-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCOCC(=O)N[C@@H]1c2ccccc2[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O3.C2HF3O2/c1-24-8-9-25-13-19(23)21-20-16-5-3-2-4-15(16)17-11-22(12-18(17)20)10-14-6-7-14;3-2(4,5)1(6)7/h2-5,14,17-18,20H,6-13H2,1H3,(H,21,23);(H,6,7)/t17-,18-,20+;/m0./s1
InChIKeyLZAZBWAIYJYQEA-RYODLJSBSA-N
XLogP2.58
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[(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-[(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-[(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
2-[2-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid
CID 146118430
2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 155823525
N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155835831
1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155840871

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid (CID 155866926) is N-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid is COCCOCC(=O)N[C@@H]1c2ccccc2[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is LZAZBWAIYJYQEA-RYODLJSBSA-N. The full InChI is InChI=1S/C20H28N2O3.C2HF3O2/c1-24-8-9-25-13-19(23)21-20-16-5-3-2-4-15(16)17-11-22(12-18(17)20)10-14-6-7-14;3-2(4,5)1(6)7/h2-5,14,17-18,20H,6-13H2,1H3,(H,21,23);(H,6,7)/t17-,18-,20+;/m0./s1.
What are the key properties of N-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid?
N-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 2.58, 8 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-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).