4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)

C26H34F6N2O6 — CID 122641004

About 4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)

4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122641004) has the molecular formula C26H34F6N2O6 and a molecular weight of 584.55 g/mol. Its IUPAC name is 4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 122641004
• Molecular Formula: C26H34F6N2O6
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.23
• IUPAC Name: 4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: C/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCCCC(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H32N2O2.2C2HF3O2/c1-16(14-17-6-3-2-4-7-17)20-15-21(20)24-19-11-9-18(10-12-19)23-13-5-8-22(25)26;2*3-2(4,5)1(6)7/h2-4,6-7,14,18-21,23-24H,5,8-13,15H2,1H3,(H,25,26);2*(H,6,7)/b16-14+;;/t18?,19?,20-,21+;;/m0../s1
• InChIKey: VQBBBQAKKXRINV-ZNXFFJIESA-N
• XLogP: 5.10
• TPSA: 135.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 122641004) is 4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) is C/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCCCC(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VQBBBQAKKXRINV-ZNXFFJIESA-N. The full InChI is InChI=1S/C22H32N2O2.2C2HF3O2/c1-16(14-17-6-3-2-4-7-17)20-15-21(20)24-19-11-9-18(10-12-19)23-13-5-8-22(25)26;2*3-2(4,5)1(6)7/h2-4,6-7,14,18-21,23-24H,5,8-13,15H2,1H3,(H,25,26);2*(H,6,7)/b16-14+;;/t18?,19?,20-,21+;;/m0../s1.

What are the key properties of 4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)?

4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.55 g/mol, XLogP of 5.10, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122641004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).