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

C33H41F3N6O — CID 143397633

IUPACN'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane
SMILESCCC.NCCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C30H33F3N6O.C3H8/c31-30(32,33)40-24-13-11-23(12-14-24)28(22-7-2-1-3-8-22)39-19-17-38(18-20-39)21-27-36-26-10-5-4-9-25(26)29(37-27)35-16-6-15-34;1-3-2/h1-5,7-14,28H,6,15-21,34H2,(H,35,36,37);3H2,1-2H3
InChIKeyRNNVVMJLWYCRRE-UHFFFAOYSA-N
MW594.73 g/mol
LogP6.61
Rot. Bonds10

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

N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane (PubChem CID 143397633) has the molecular formula C33H41F3N6O and a molecular weight of 594.73 g/mol. Its IUPAC name is N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane.

Molecular Properties

Compound NameN'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane
PubChem CID143397633
Molecular FormulaC33H41F3N6O
Molecular Weight594.73 g/mol
Exact Mass594.33
IUPAC NameN'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane
SMILESCCC.NCCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C30H33F3N6O.C3H8/c31-30(32,33)40-24-13-11-23(12-14-24)28(22-7-2-1-3-8-22)39-19-17-38(18-20-39)21-27-36-26-10-5-4-9-25(26)29(37-27)35-16-6-15-34;1-3-2/h1-5,7-14,28H,6,15-21,34H2,(H,35,36,37);3H2,1-2H3
InChIKeyRNNVVMJLWYCRRE-UHFFFAOYSA-N
XLogP6.61
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane?
The IUPAC name of N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane (CID 143397633) is N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane.
What is the SMILES notation for N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane?
The canonical SMILES for N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane is CCC.NCCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.
What is the InChIKey of N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane?
The InChIKey is RNNVVMJLWYCRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O.C3H8/c31-30(32,33)40-24-13-11-23(12-14-24)28(22-7-2-1-3-8-22)39-19-17-38(18-20-39)21-27-36-26-10-5-4-9-25(26)29(37-27)35-16-6-15-34;1-3-2/h1-5,7-14,28H,6,15-21,34H2,(H,35,36,37);3H2,1-2H3.
What are the key properties of N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane?
N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane has a molecular weight of 594.73 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;propane is sourced from PubChem (CID 143397633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).