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

C31H36F6N4O6 — CID 171928604

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

(3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171928604) has the molecular formula C31H36F6N4O6 and a molecular weight of 674.64 g/mol. Its IUPAC name is (3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171928604
• Molecular Formula: C31H36F6N4O6
• Molecular Weight: 674.64 g/mol
• Exact Mass: 674.25
• IUPAC Name: (3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCN(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/c1-19(32)8-4-3-5-11-24(30-27(33)23-14-15-31(2)18-23)26-28-17-25(29-26)22-13-12-20-9-6-7-10-21(20)16-22;2*3-2(4,5)1(6)7/h6-7,9-10,12-13,16-17,23-24H,3-5,8,11,14-15,18H2,1-2H3,(H,28,29)(H,30,33);2*(H,6,7)/t23-,24+;;/m1../s1
• InChIKey: CZTGDRRVHLRENN-WCJQCITJSA-N
• XLogP: 6.14
• TPSA: 152.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• 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 (3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171928604) is (3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCN(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 (3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CZTGDRRVHLRENN-WCJQCITJSA-N. The full InChI is InChI=1S/C27H34N4O2.2C2HF3O2/c1-19(32)8-4-3-5-11-24(30-27(33)23-14-15-31(2)18-23)26-28-17-25(29-26)22-13-12-20-9-6-7-10-21(20)16-22;2*3-2(4,5)1(6)7/h6-7,9-10,12-13,16-17,23-24H,3-5,8,11,14-15,18H2,1-2H3,(H,28,29)(H,30,33);2*(H,6,7)/t23-,24+;;/m1../s1.

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

(3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 674.64 g/mol, XLogP of 6.14, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171928604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).