1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C30H38F3N5O4 — CID 171930621

About 1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171930621) has the molecular formula C30H38F3N5O4 and a molecular weight of 589.66 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171930621
• Molecular Formula: C30H38F3N5O4
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.29
• IUPAC Name: 1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(-c2ccc3ccccc3c2)n[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H37N5O2.C2HF3O2/c1-3-24(34)11-5-4-6-12-25(29-28(35)21-15-17-33(2)18-16-21)27-30-26(31-32-27)23-14-13-20-9-7-8-10-22(20)19-23;3-2(4,5)1(6)7/h7-10,13-14,19,21,25H,3-6,11-12,15-18H2,1-2H3,(H,29,35)(H,30,31,32);(H,6,7)/t25-;/m0./s1
• InChIKey: PROWEQGJCSEXGK-UQIIZPHYSA-N
• XLogP: 5.69
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 171930621) is 1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(-c2ccc3ccccc3c2)n[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is PROWEQGJCSEXGK-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H37N5O2.C2HF3O2/c1-3-24(34)11-5-4-6-12-25(29-28(35)21-15-17-33(2)18-16-21)27-30-26(31-32-27)23-14-13-20-9-7-8-10-22(20)19-23;3-2(4,5)1(6)7/h7-10,13-14,19,21,25H,3-6,11-12,15-18H2,1-2H3,(H,29,35)(H,30,31,32);(H,6,7)/t25-;/m0./s1.

What are the key properties of 1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.66 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).