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

C27H31F3N2O4 — CID 155867705

IUPACN-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCOCC1)N[C@@H]1c2ccccc2[C@@H]2CN(Cc3ccccc3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N2O2.C2HF3O2/c28-24(14-18-10-12-29-13-11-18)26-25-21-9-5-4-8-20(21)22-16-27(17-23(22)25)15-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-9,18,22-23,25H,10-17H2,(H,26,28);(H,6,7)/t22-,23-,25+;/m0./s1
InChIKeyXQRWSKQCUSZGBA-CTUHRSERSA-N
MW504.55 g/mol
LogP4.52
Rot. Bonds5

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

N-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155867705) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155867705
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC NameN-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCOCC1)N[C@@H]1c2ccccc2[C@@H]2CN(Cc3ccccc3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N2O2.C2HF3O2/c28-24(14-18-10-12-29-13-11-18)26-25-21-9-5-4-8-20(21)22-16-27(17-23(22)25)15-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-9,18,22-23,25H,10-17H2,(H,26,28);(H,6,7)/t22-,23-,25+;/m0./s1
InChIKeyXQRWSKQCUSZGBA-CTUHRSERSA-N
XLogP4.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155868364
N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155867759
N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155868101
(4aR,5R,9bS)-2-benzyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-ol
CID 844320
N-[(3aR,4S,8bR)-2-[2-(dimethylamino)-2-oxoethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155867222
2-(oxan-4-yl)-N-phenylacetamide
CID 110856528
(3aS,7S,7aR)-2-benzyl-N,N-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)
CID 155848954
N-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155849020
N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155868363
N-[1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-cyclopentylacetamide
CID 171142033
2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155851872
[(3aS,4S,7aS)-6-benzyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842247

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid (CID 155867705) is N-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid is O=C(CC1CCOCC1)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-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XQRWSKQCUSZGBA-CTUHRSERSA-N. The full InChI is InChI=1S/C25H30N2O2.C2HF3O2/c28-24(14-18-10-12-29-13-11-18)26-25-21-9-5-4-8-20(21)22-16-27(17-23(22)25)15-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-9,18,22-23,25H,10-17H2,(H,26,28);(H,6,7)/t22-,23-,25+;/m0./s1.
What are the key properties of N-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid?
N-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 504.55 g/mol, XLogP of 4.52, 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-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).