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;2,2,2-trifluoroacetic acid

C23H29F5N2O5 — CID 155866962

IUPACN-[(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;2,2,2-trifluoroacetic acid
SMILESCOCCOCC(=O)N[C@@H]1c2ccccc2[C@@H]2CN(CC3CC(F)(F)C3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28F2N2O3.C2HF3O2/c1-27-6-7-28-13-19(26)24-20-16-5-3-2-4-15(16)17-11-25(12-18(17)20)10-14-8-21(22,23)9-14;3-2(4,5)1(6)7/h2-5,14,17-18,20H,6-13H2,1H3,(H,24,26);(H,6,7)/t17-,18-,20+;/m0./s1
InChIKeyTYEYMSUXRNJZRW-RYODLJSBSA-N
MW508.48 g/mol
LogP3.21
Rot. Bonds8

About 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;2,2,2-trifluoroacetic acid

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;2,2,2-trifluoroacetic acid (PubChem CID 155866962) has the molecular formula C23H29F5N2O5 and a molecular weight of 508.48 g/mol. Its IUPAC name is 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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(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;2,2,2-trifluoroacetic acid
PubChem CID155866962
Molecular FormulaC23H29F5N2O5
Molecular Weight508.48 g/mol
Exact Mass508.20
IUPAC NameN-[(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;2,2,2-trifluoroacetic acid
SMILESCOCCOCC(=O)N[C@@H]1c2ccccc2[C@@H]2CN(CC3CC(F)(F)C3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28F2N2O3.C2HF3O2/c1-27-6-7-28-13-19(26)24-20-16-5-3-2-4-15(16)17-11-25(12-18(17)20)10-14-8-21(22,23)9-14;3-2(4,5)1(6)7/h2-5,14,17-18,20H,6-13H2,1H3,(H,24,26);(H,6,7)/t17-,18-,20+;/m0./s1
InChIKeyTYEYMSUXRNJZRW-RYODLJSBSA-N
XLogP3.21
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155840048

Frequently Asked Questions

What is the IUPAC name of 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;2,2,2-trifluoroacetic acid?
The IUPAC name of 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;2,2,2-trifluoroacetic acid (CID 155866962) is 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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 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;2,2,2-trifluoroacetic acid?
The canonical SMILES for 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;2,2,2-trifluoroacetic acid is COCCOCC(=O)N[C@@H]1c2ccccc2[C@@H]2CN(CC3CC(F)(F)C3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 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;2,2,2-trifluoroacetic acid?
The InChIKey is TYEYMSUXRNJZRW-RYODLJSBSA-N. The full InChI is InChI=1S/C21H28F2N2O3.C2HF3O2/c1-27-6-7-28-13-19(26)24-20-16-5-3-2-4-15(16)17-11-25(12-18(17)20)10-14-8-21(22,23)9-14;3-2(4,5)1(6)7/h2-5,14,17-18,20H,6-13H2,1H3,(H,24,26);(H,6,7)/t17-,18-,20+;/m0./s1.
What are the key properties of 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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid has a molecular weight of 508.48 g/mol, XLogP of 3.21, 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-[(3,3-difluorocyclobutyl)methyl]-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 155866962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).