N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide

C30H40F3N7O2 — CID 155066496

About N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide

N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide (PubChem CID 155066496) has the molecular formula C30H40F3N7O2 and a molecular weight of 587.69 g/mol. Its IUPAC name is N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide.

Molecular Properties

• Compound Name: N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide
• PubChem CID: 155066496
• Molecular Formula: C30H40F3N7O2
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.32
• IUPAC Name: N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide
• SMILES: CCCC1C(C(=O)N2CCC(c3ccccc3CC/C(=N/N)NN)CC2)CCCN1C(=O)c1cnccc1C(F)(F)F
• InChI: InChI=1S/C30H40F3N7O2/c1-2-6-26-23(9-5-16-40(26)29(42)24-19-36-15-12-25(24)30(31,32)33)28(41)39-17-13-21(14-18-39)22-8-4-3-7-20(22)10-11-27(37-34)38-35/h3-4,7-8,12,15,19,21,23,26H,2,5-6,9-11,13-14,16-18,34-35H2,1H3,(H,37,38)
• InChIKey: XZEMOMSRBOBMGY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 129.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide?

The IUPAC name of N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide (CID 155066496) is N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide.

What is the SMILES notation for N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide?

The canonical SMILES for N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide is CCCC1C(C(=O)N2CCC(c3ccccc3CC/C(=N/N)NN)CC2)CCCN1C(=O)c1cnccc1C(F)(F)F.

What is the InChIKey of N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide?

The InChIKey is XZEMOMSRBOBMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N7O2/c1-2-6-26-23(9-5-16-40(26)29(42)24-19-36-15-12-25(24)30(31,32)33)28(41)39-17-13-21(14-18-39)22-8-4-3-7-20(22)10-11-27(37-34)38-35/h3-4,7-8,12,15,19,21,23,26H,2,5-6,9-11,13-14,16-18,34-35H2,1H3,(H,37,38).

What are the key properties of N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide?

N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide has a molecular weight of 587.69 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide is sourced from PubChem (CID 155066496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).