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

C23H31F3N2O4 — CID 155867194

IUPACN-[(3aR,4S,8bR)-2-(cyclohexylmethyl)-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(CC3CCCCC3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-25-14-20(24)22-21-17-10-6-5-9-16(17)18-12-23(13-19(18)21)11-15-7-3-2-4-8-15;3-2(4,5)1(6)7/h5-6,9-10,15,18-19,21H,2-4,7-8,11-14H2,1H3,(H,22,24);(H,6,7)/t18-,19-,21+;/m0./s1
InChIKeyGLEKIYBLYXZMGA-MXJMRZJDSA-N
MW456.51 g/mol
LogP3.73
Rot. Bonds5

About N-[(3aR,4S,8bR)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155867194) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID155867194
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC NameN-[(3aR,4S,8bR)-2-(cyclohexylmethyl)-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(CC3CCCCC3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-25-14-20(24)22-21-17-10-6-5-9-16(17)18-12-23(13-19(18)21)11-15-7-3-2-4-8-15;3-2(4,5)1(6)7/h5-6,9-10,15,18-19,21H,2-4,7-8,11-14H2,1H3,(H,22,24);(H,6,7)/t18-,19-,21+;/m0./s1
InChIKeyGLEKIYBLYXZMGA-MXJMRZJDSA-N
XLogP3.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,4S,8bR)-2-(cyclohexylmethyl)-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

[2-(9H-fluoren-9-ylamino)-2-oxoethyl] acetate
CID 41198567
N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 118744861
[(2S)-1-[[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl] N-tert-butyl-N-methylcarbamate
CID 142762528
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-[(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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (CID 155867194) is N-[(3aR,4S,8bR)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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(CC3CCCCC3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4S,8bR)-2-(cyclohexylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GLEKIYBLYXZMGA-MXJMRZJDSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c1-25-14-20(24)22-21-17-10-6-5-9-16(17)18-12-23(13-19(18)21)11-15-7-3-2-4-8-15;3-2(4,5)1(6)7/h5-6,9-10,15,18-19,21H,2-4,7-8,11-14H2,1H3,(H,22,24);(H,6,7)/t18-,19-,21+;/m0./s1.
What are the key properties of N-[(3aR,4S,8bR)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 456.51 g/mol, XLogP of 3.73, 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-(cyclohexylmethyl)-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 155867194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).