N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine

C32H37F3N6O — CID 15984490

About N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine

N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 15984490) has the molecular formula C32H37F3N6O and a molecular weight of 578.68 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
• PubChem CID: 15984490
• Molecular Formula: C32H37F3N6O
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.30
• IUPAC Name: N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
• SMILES: CN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12
• InChI: InChI=1S/C32H37F3N6O/c1-39(2)18-8-17-36-31-27-11-6-7-12-28(27)37-29(38-31)23-40-19-21-41(22-20-40)30(24-9-4-3-5-10-24)25-13-15-26(16-14-25)42-32(33,34)35/h3-7,9-16,30H,8,17-23H2,1-2H3,(H,36,37,38)
• InChIKey: PPLPMBRLJDEFSJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

The IUPAC name of N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (CID 15984490) is N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.

What is the SMILES notation for N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

The canonical SMILES for N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is CN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.

What is the InChIKey of N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

The InChIKey is PPLPMBRLJDEFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O/c1-39(2)18-8-17-36-31-27-11-6-7-12-28(27)37-29(38-31)23-40-19-21-41(22-20-40)30(24-9-4-3-5-10-24)25-13-15-26(16-14-25)42-32(33,34)35/h3-7,9-16,30H,8,17-23H2,1-2H3,(H,36,37,38).

What are the key properties of N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 578.68 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 15984490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).