N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)

C30H37F9N4O5 — CID 87650171

About N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)

N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87650171) has the molecular formula C30H37F9N4O5 and a molecular weight of 704.63 g/mol. Its IUPAC name is N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87650171
• Molecular Formula: C30H37F9N4O5
• Molecular Weight: 704.63 g/mol
• Exact Mass: 704.26
• IUPAC Name: N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCCC/N=C(/Nc1ccc(OCCCC(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H35F3N4O.2C2HF3O2/c27-26(28,29)14-4-19-34-24-10-8-23(9-11-24)32-25(31-16-5-15-30)33-17-12-22(13-18-33)20-21-6-2-1-3-7-21;2*3-2(4,5)1(6)7/h1-3,6-11,22H,4-5,12-20,30H2,(H,31,32);2*(H,6,7)
• InChIKey: CHLBGYJJDIFFSR-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 137.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.63
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
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 N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 87650171) is N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid) is NCCC/N=C(/Nc1ccc(OCCCC(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CHLBGYJJDIFFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O.2C2HF3O2/c27-26(28,29)14-4-19-34-24-10-8-23(9-11-24)32-25(31-16-5-15-30)33-17-12-22(13-18-33)20-21-6-2-1-3-7-21;2*3-2(4,5)1(6)7/h1-3,6-11,22H,4-5,12-20,30H2,(H,31,32);2*(H,6,7).

What are the key properties of N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 704.63 g/mol, XLogP of 6.75, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87650171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).