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

C34H43F3N6O — CID 143397741

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

N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;ethane (PubChem CID 143397741) has the molecular formula C34H43F3N6O and a molecular weight of 608.75 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;ethane.

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;ethane
• PubChem CID: 143397741
• Molecular Formula: C34H43F3N6O
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.35
• IUPAC Name: N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;ethane
• SMILES: CC.CN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12
• InChI: InChI=1S/C32H37F3N6O.C2H6/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;1-2/h3-7,9-16,30H,8,17-23H2,1-2H3,(H,36,37,38);1-2H3
• InChIKey: YZQAGBGULKEEJC-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	6.83
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;ethane?

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;ethane (CID 143397741) is N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;ethane.

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;ethane?

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;ethane is CC.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;ethane?

The InChIKey is YZQAGBGULKEEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O.C2H6/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;1-2/h3-7,9-16,30H,8,17-23H2,1-2H3,(H,36,37,38);1-2H3.

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;ethane?

N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;ethane has a molecular weight of 608.75 g/mol, XLogP of 6.83, 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;ethane is sourced from PubChem (CID 143397741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).