(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C22H28F3N3O4 — CID 67774462

IUPAC(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@@H](/C=C/C(=O)N1CCc2ccccc21)NC(=O)[C@@H]1CCCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O2.C2HF3O2/c1-2-16(22-20(25)17-8-5-6-13-21-17)10-11-19(24)23-14-12-15-7-3-4-9-18(15)23;3-2(4,5)1(6)7/h3-4,7,9-11,16-17,21H,2,5-6,8,12-14H2,1H3,(H,22,25);(H,6,7)/b11-10+;/t16-,17-;/m0./s1
InChIKeyGQNPKWMEDANYQJ-BCJCFWTKSA-N
MW455.48 g/mol
LogP2.80
Rot. Bonds5

About (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67774462) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67774462
Molecular FormulaC22H28F3N3O4
Molecular Weight455.48 g/mol
Exact Mass455.20
IUPAC Name(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@@H](/C=C/C(=O)N1CCc2ccccc21)NC(=O)[C@@H]1CCCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O2.C2HF3O2/c1-2-16(22-20(25)17-8-5-6-13-21-17)10-11-19(24)23-14-12-15-7-3-4-9-18(15)23;3-2(4,5)1(6)7/h3-4,7,9-11,16-17,21H,2,5-6,8,12-14H2,1H3,(H,22,25);(H,6,7)/b11-10+;/t16-,17-;/m0./s1
InChIKeyGQNPKWMEDANYQJ-BCJCFWTKSA-N
XLogP2.80
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67774462) is (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is CC[C@@H](/C=C/C(=O)N1CCc2ccccc21)NC(=O)[C@@H]1CCCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GQNPKWMEDANYQJ-BCJCFWTKSA-N. The full InChI is InChI=1S/C20H27N3O2.C2HF3O2/c1-2-16(22-20(25)17-8-5-6-13-21-17)10-11-19(24)23-14-12-15-7-3-4-9-18(15)23;3-2(4,5)1(6)7/h3-4,7,9-11,16-17,21H,2,5-6,8,12-14H2,1H3,(H,22,25);(H,6,7)/b11-10+;/t16-,17-;/m0./s1.
What are the key properties of (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 455.48 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67774462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).