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

C21H26F3N3O4 — CID 155835831

IUPACN-[(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
SMILESCC(=O)N1C[C@@H]2[C@H](NC(=O)C3CCNCC3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c1-12(23)22-10-16-14-4-2-3-5-15(14)18(17(16)11-22)21-19(24)13-6-8-20-9-7-13;3-2(4,5)1(6)7/h2-5,13,16-18,20H,6-11H2,1H3,(H,21,24);(H,6,7)/t16-,17-,18+;/m0./s1
InChIKeyKHNBSOUPEWGCEW-WSLRHHBVSA-N
MW441.45 g/mol
LogP2.05
Rot. Bonds2

About 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

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 (PubChem CID 155835831) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155835831
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC NameN-[(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
SMILESCC(=O)N1C[C@@H]2[C@H](NC(=O)C3CCNCC3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c1-12(23)22-10-16-14-4-2-3-5-15(14)18(17(16)11-22)21-19(24)13-6-8-20-9-7-13;3-2(4,5)1(6)7/h2-5,13,16-18,20H,6-11H2,1H3,(H,21,24);(H,6,7)/t16-,17-,18+;/m0./s1
InChIKeyKHNBSOUPEWGCEW-WSLRHHBVSA-N
XLogP2.05
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C[C@@H]2[C@H](NC(=O)C3CCNCC3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KHNBSOUPEWGCEW-WSLRHHBVSA-N. The full InChI is InChI=1S/C19H25N3O2.C2HF3O2/c1-12(23)22-10-16-14-4-2-3-5-15(14)18(17(16)11-22)21-19(24)13-6-8-20-9-7-13;3-2(4,5)1(6)7/h2-5,13,16-18,20H,6-11H2,1H3,(H,21,24);(H,6,7)/t16-,17-,18+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 441.45 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155835831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).