N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C28H35ClF6N4O6 — CID 171931986

About N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171931986) has the molecular formula C28H35ClF6N4O6 and a molecular weight of 673.05 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171931986
• Molecular Formula: C28H35ClF6N4O6
• Molecular Weight: 673.05 g/mol
• Exact Mass: 672.21
• IUPAC Name: N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cccc(Cl)c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H33ClN4O2.2C2HF3O2/c1-17(30)7-4-3-5-10-21(28-24(31)18-11-13-29(2)14-12-18)23-26-16-22(27-23)19-8-6-9-20(25)15-19;2*3-2(4,5)1(6)7/h6,8-9,15-16,18,21H,3-5,7,10-14H2,1-2H3,(H,26,27)(H,28,31);2*(H,6,7)/t21-;;/m0../s1
• InChIKey: XNBLTFOUHKJWRU-FGJQBABTSA-N
• XLogP: 6.04
• TPSA: 152.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.05
LogP ≤ 5	6.04
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 N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171931986) is N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cccc(Cl)c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XNBLTFOUHKJWRU-FGJQBABTSA-N. The full InChI is InChI=1S/C24H33ClN4O2.2C2HF3O2/c1-17(30)7-4-3-5-10-21(28-24(31)18-11-13-29(2)14-12-18)23-26-16-22(27-23)19-8-6-9-20(25)15-19;2*3-2(4,5)1(6)7/h6,8-9,15-16,18,21H,3-5,7,10-14H2,1-2H3,(H,26,27)(H,28,31);2*(H,6,7)/t21-;;/m0../s1.

What are the key properties of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 673.05 g/mol, XLogP of 6.04, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171931986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).