1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C31H36F6N4O6 — CID 171928322

About 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171928322) has the molecular formula C31H36F6N4O6 and a molecular weight of 674.64 g/mol. Its IUPAC name is 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171928322
• Molecular Formula: C31H36F6N4O6
• Molecular Weight: 674.64 g/mol
• Exact Mass: 674.25
• IUPAC Name: 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC(=O)CCCCC[C@@H](NC(=O)C1CN(C)C1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34N4O2.2C2HF3O2/c1-3-23(32)11-5-4-6-12-24(30-27(33)22-17-31(2)18-22)26-28-16-25(29-26)21-14-13-19-9-7-8-10-20(19)15-21;2*3-2(4,5)1(6)7/h7-10,13-16,22,24H,3-6,11-12,17-18H2,1-2H3,(H,28,29)(H,30,33);2*(H,6,7)/t24-;;/m1../s1
• InChIKey: TUJFLSUOLFRWSZ-PPLJNSMQSA-N
• XLogP: 6.14
• TPSA: 152.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
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-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171928322) is 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCC(=O)CCCCC[C@@H](NC(=O)C1CN(C)C1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TUJFLSUOLFRWSZ-PPLJNSMQSA-N. The full InChI is InChI=1S/C27H34N4O2.2C2HF3O2/c1-3-23(32)11-5-4-6-12-24(30-27(33)22-17-31(2)18-22)26-28-16-25(29-26)21-14-13-19-9-7-8-10-20(19)15-21;2*3-2(4,5)1(6)7/h7-10,13-16,22,24H,3-6,11-12,17-18H2,1-2H3,(H,28,29)(H,30,33);2*(H,6,7)/t24-;;/m1../s1.

What are the key properties of 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 674.64 g/mol, XLogP of 6.14, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171928322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).