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

C22H22F3N3O4 — CID 155843432

IUPACN-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2NC(=O)c1ccc(N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O2.C2HF3O2/c1-12(24)23-10-17-15-4-2-3-5-16(15)19(18(17)11-23)22-20(25)13-6-8-14(21)9-7-13;3-2(4,5)1(6)7/h2-9,17-19H,10-11,21H2,1H3,(H,22,25);(H,6,7)/t17-,18-,19-;/m0./s1
InChIKeyJWGDMBNDSUVQAM-YOTVLOEGSA-N
MW449.43 g/mol
LogP2.95
Rot. Bonds2

About N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid

N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 155843432) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid
PubChem CID155843432
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC NameN-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2NC(=O)c1ccc(N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O2.C2HF3O2/c1-12(24)23-10-17-15-4-2-3-5-16(15)19(18(17)11-23)22-20(25)13-6-8-14(21)9-7-13;3-2(4,5)1(6)7/h2-9,17-19H,10-11,21H2,1H3,(H,22,25);(H,6,7)/t17-,18-,19-;/m0./s1
InChIKeyJWGDMBNDSUVQAM-YOTVLOEGSA-N
XLogP2.95
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 44530490
methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 67164127
3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
CID 67656680
N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 87293250
4-[[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-N-methylbenzamide
CID 123480859
4-amino-N-(2,3-dihydro-1H-inden-1-yl)-2-fluoro-N-methylbenzamide
CID 61710819
4-amino-N-(2,3-dihydro-1H-inden-1-yl)-3-fluoro-N-methylbenzamide
CID 62679857
4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide
CID 86267703
N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-3-fluorobenzamide
CID 97528047
N-[4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-fluorophenyl]-3-methylbutanamide
CID 120331264
N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 155851399
N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid)
CID 155857519

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid (CID 155843432) is N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid is CC(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2NC(=O)c1ccc(N)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JWGDMBNDSUVQAM-YOTVLOEGSA-N. The full InChI is InChI=1S/C20H21N3O2.C2HF3O2/c1-12(24)23-10-17-15-4-2-3-5-16(15)19(18(17)11-23)22-20(25)13-6-8-14(21)9-7-13;3-2(4,5)1(6)7/h2-9,17-19H,10-11,21H2,1H3,(H,22,25);(H,6,7)/t17-,18-,19-;/m0./s1.
What are the key properties of N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid?
N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).