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

C27H36F6N2O6 — CID 122641231

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

4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122641231) has the molecular formula C27H36F6N2O6 and a molecular weight of 598.58 g/mol. Its IUPAC name is 4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-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-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 122641231
• Molecular Formula: C27H36F6N2O6
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.25
• IUPAC Name: 4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC/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/C23H34N2O2.2C2HF3O2/c1-2-18(15-17-7-4-3-5-8-17)21-16-22(21)25-20-12-10-19(11-13-20)24-14-6-9-23(26)27;2*3-2(4,5)1(6)7/h3-5,7-8,15,19-22,24-25H,2,6,9-14,16H2,1H3,(H,26,27);2*(H,6,7)/b18-15+;;/t19?,20?,21-,22+;;/m0../s1
• InChIKey: NQPPPGZTOIWITO-DSMMTCHJSA-N
• XLogP: 5.49
• TPSA: 135.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	5.49
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-phenylbut-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-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 122641231) is 4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-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-phenylbut-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-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) is CC/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-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NQPPPGZTOIWITO-DSMMTCHJSA-N. The full InChI is InChI=1S/C23H34N2O2.2C2HF3O2/c1-2-18(15-17-7-4-3-5-8-17)21-16-22(21)25-20-12-10-19(11-13-20)24-14-6-9-23(26)27;2*3-2(4,5)1(6)7/h3-5,7-8,15,19-22,24-25H,2,6,9-14,16H2,1H3,(H,26,27);2*(H,6,7)/b18-15+;;/t19?,20?,21-,22+;;/m0../s1.

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

4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.58 g/mol, XLogP of 5.49, 10 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-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122641231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).