4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid)

C21H31F6N5O5 — CID 25149514

About 4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid)

4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25149514) has the molecular formula C21H31F6N5O5 and a molecular weight of 547.50 g/mol. Its IUPAC name is 4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 25149514
• Molecular Formula: C21H31F6N5O5
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.22
• IUPAC Name: 4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: N/C(=N\CCCc1cnc[nH]1)NC(=O)CCCC1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H29N5O.2C2HF3O2/c18-17(20-11-5-9-15-12-19-13-21-15)22-16(23)10-4-8-14-6-2-1-3-7-14;2*3-2(4,5)1(6)7/h12-14H,1-11H2,(H,19,21)(H3,18,20,22,23);2*(H,6,7)
• InChIKey: AEWQFTIXRLFBOL-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 170.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid) (CID 25149514) is 4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid) is N/C(=N\CCCc1cnc[nH]1)NC(=O)CCCC1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AEWQFTIXRLFBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.2C2HF3O2/c18-17(20-11-5-9-15-12-19-13-21-15)22-16(23)10-4-8-14-6-2-1-3-7-14;2*3-2(4,5)1(6)7/h12-14H,1-11H2,(H,19,21)(H3,18,20,22,23);2*(H,6,7).

What are the key properties of 4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid)?

4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25149514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).