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

C43H68F3N7O — CID 143397641

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

ethane;methanamine;N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N'-propylpropane-1,3-diamine;propane (PubChem CID 143397641) has the molecular formula C43H68F3N7O and a molecular weight of 756.06 g/mol. Its IUPAC name is ethane;methanamine;N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N'-propylpropane-1,3-diamine;propane.

Molecular Properties

• Compound Name: ethane;methanamine;N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N'-propylpropane-1,3-diamine;propane
• PubChem CID: 143397641
• Molecular Formula: C43H68F3N7O
• Molecular Weight: 756.06 g/mol
• Exact Mass: 755.54
• IUPAC Name: ethane;methanamine;N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N'-propylpropane-1,3-diamine;propane
• SMILES: CC.CCC.CCC.CCCN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.CN
• InChI: InChI=1S/C34H41F3N6O.2C3H8.C2H6.CH5N/c1-3-19-41(2)20-9-18-38-33-29-12-7-8-13-30(29)39-31(40-33)25-42-21-23-43(24-22-42)32(26-10-5-4-6-11-26)27-14-16-28(17-15-27)44-34(35,36)37;2*1-3-2;2*1-2/h4-8,10-17,32H,3,9,18-25H2,1-2H3,(H,38,39,40);2*3H2,1-2H3;1-2H3;2H2,1H3
• InChIKey: QPVLIYQBSMDDTG-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.06
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethane;methanamine;N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N'-propylpropane-1,3-diamine;propane (CID 143397641) is ethane;methanamine;N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N'-propylpropane-1,3-diamine;propane.

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

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

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

The InChIKey is QPVLIYQBSMDDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N6O.2C3H8.C2H6.CH5N/c1-3-19-41(2)20-9-18-38-33-29-12-7-8-13-30(29)39-31(40-33)25-42-21-23-43(24-22-42)32(26-10-5-4-6-11-26)27-14-16-28(17-15-27)44-34(35,36)37;2*1-3-2;2*1-2/h4-8,10-17,32H,3,9,18-25H2,1-2H3,(H,38,39,40);2*3H2,1-2H3;1-2H3;2H2,1H3.

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

ethane;methanamine;N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N'-propylpropane-1,3-diamine;propane has a molecular weight of 756.06 g/mol, XLogP of 10.01, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanamine;N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N'-propylpropane-1,3-diamine;propane is sourced from PubChem (CID 143397641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).