N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine

C24H34F3N5 — CID 155767231

About N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine

N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine (PubChem CID 155767231) has the molecular formula C24H34F3N5 and a molecular weight of 449.57 g/mol. Its IUPAC name is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine
• PubChem CID: 155767231
• Molecular Formula: C24H34F3N5
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.28
• IUPAC Name: N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine
• SMILES: Cc1cccnc1CN(CCCCN)C[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CCN1
• InChI: InChI=1S/C24H34F3N5/c1-19-5-4-11-30-23(19)18-31(13-3-2-10-28)16-22-17-32(14-12-29-22)15-20-6-8-21(9-7-20)24(25,26)27/h4-9,11,22,29H,2-3,10,12-18,28H2,1H3/t22-/m0/s1
• InChIKey: QBYQOJWUUOYRMK-QFIPXVFZSA-N
• XLogP: 3.42
• TPSA: 57.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
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 N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine?

The IUPAC name of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine (CID 155767231) is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine.

What is the SMILES notation for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine?

The canonical SMILES for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine is Cc1cccnc1CN(CCCCN)C[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CCN1.

What is the InChIKey of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine?

The InChIKey is QBYQOJWUUOYRMK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H34F3N5/c1-19-5-4-11-30-23(19)18-31(13-3-2-10-28)16-22-17-32(14-12-29-22)15-20-6-8-21(9-7-20)24(25,26)27/h4-9,11,22,29H,2-3,10,12-18,28H2,1H3/t22-/m0/s1.

What are the key properties of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine?

N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine has a molecular weight of 449.57 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine is sourced from PubChem (CID 155767231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).