2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine

C19H25F4N7O — CID 56526018

IUPAC2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN2CCN(CCCOCC(F)(F)F)CC2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H25F4N7O/c20-14-2-4-15(5-3-14)25-18-27-16(26-17(24)28-18)12-30-9-7-29(8-10-30)6-1-11-31-13-19(21,22)23/h2-5H,1,6-13H2,(H3,24,25,26,27,28)
InChIKeyVIVGIFUMFCIBRH-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.42
Rot. Bonds9

About 2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine

2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 56526018) has the molecular formula C19H25F4N7O and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID56526018
Molecular FormulaC19H25F4N7O
Molecular Weight443.45 g/mol
Exact Mass443.21
IUPAC Name2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN2CCN(CCCOCC(F)(F)F)CC2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H25F4N7O/c20-14-2-4-15(5-3-14)25-18-27-16(26-17(24)28-18)12-30-9-7-29(8-10-30)6-1-11-31-13-19(21,22)23/h2-5H,1,6-13H2,(H3,24,25,26,27,28)
InChIKeyVIVGIFUMFCIBRH-UHFFFAOYSA-N
XLogP2.42
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (CID 56526018) is 2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is Nc1nc(CN2CCN(CCCOCC(F)(F)F)CC2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is VIVGIFUMFCIBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F4N7O/c20-14-2-4-15(5-3-14)25-18-27-16(26-17(24)28-18)12-30-9-7-29(8-10-30)6-1-11-31-13-19(21,22)23/h2-5H,1,6-13H2,(H3,24,25,26,27,28).
What are the key properties of 2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 443.45 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56526018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).