N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid

C26H23F3N2O3 — CID 155851399

IUPACN-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1c2ccccc2[C@@H]2CNC[C@H]12)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22N2O.C2HF3O2/c27-24(18-12-10-17(11-13-18)16-6-2-1-3-7-16)26-23-20-9-5-4-8-19(20)21-14-25-15-22(21)23;3-2(4,5)1(6)7/h1-13,21-23,25H,14-15H2,(H,26,27);(H,6,7)/t21-,22-,23+;/m0./s1
InChIKeyCLFASNWZNSKJSA-WYDYMJQDSA-N
MW468.48 g/mol
LogP4.77
Rot. Bonds3

About N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid

N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 155851399) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID155851399
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC NameN-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1c2ccccc2[C@@H]2CNC[C@H]12)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22N2O.C2HF3O2/c27-24(18-12-10-17(11-13-18)16-6-2-1-3-7-16)26-23-20-9-5-4-8-19(20)21-14-25-15-22(21)23;3-2(4,5)1(6)7/h1-13,21-23,25H,14-15H2,(H,26,27);(H,6,7)/t21-,22-,23+;/m0./s1
InChIKeyCLFASNWZNSKJSA-WYDYMJQDSA-N
XLogP4.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1c2ccccc2[C@@H]2CNC[C@H]12)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CLFASNWZNSKJSA-WYDYMJQDSA-N. The full InChI is InChI=1S/C24H22N2O.C2HF3O2/c27-24(18-12-10-17(11-13-18)16-6-2-1-3-7-16)26-23-20-9-5-4-8-19(20)21-14-25-15-22(21)23;3-2(4,5)1(6)7/h1-13,21-23,25H,14-15H2,(H,26,27);(H,6,7)/t21-,22-,23+;/m0./s1.
What are the key properties of N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid?
N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 468.48 g/mol, XLogP of 4.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).