4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine

C24H16ClF7N8 — CID 91372367

IUPAC4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(Nc2nc(/N=N/Cc3cccc(C(F)(F)F)c3)nc(NCc3ccc(Cl)nc3)n2)cc1C(F)(F)F
InChIInChI=1S/C24H16ClF7N8/c25-19-7-4-14(10-33-19)11-34-20-37-21(36-16-5-6-18(26)17(9-16)24(30,31)32)39-22(38-20)40-35-12-13-2-1-3-15(8-13)23(27,28)29/h1-10H,11-12H2,(H2,34,36,37,38,39)/b40-35+
InChIKeyZLUSZPARRFIOSG-JWVZJPBISA-N
MW584.89 g/mol
LogP7.74
Rot. Bonds8

About 4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine

4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 91372367) has the molecular formula C24H16ClF7N8 and a molecular weight of 584.89 g/mol. Its IUPAC name is 4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine
PubChem CID91372367
Molecular FormulaC24H16ClF7N8
Molecular Weight584.89 g/mol
Exact Mass584.11
IUPAC Name4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(Nc2nc(/N=N/Cc3cccc(C(F)(F)F)c3)nc(NCc3ccc(Cl)nc3)n2)cc1C(F)(F)F
InChIInChI=1S/C24H16ClF7N8/c25-19-7-4-14(10-33-19)11-34-20-37-21(36-16-5-6-18(26)17(9-16)24(30,31)32)39-22(38-20)40-35-12-13-2-1-3-15(8-13)23(27,28)29/h1-10H,11-12H2,(H2,34,36,37,38,39)/b40-35+
InChIKeyZLUSZPARRFIOSG-JWVZJPBISA-N
XLogP7.74
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine (CID 91372367) is 4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine is Fc1ccc(Nc2nc(/N=N/Cc3cccc(C(F)(F)F)c3)nc(NCc3ccc(Cl)nc3)n2)cc1C(F)(F)F.
What is the InChIKey of 4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is ZLUSZPARRFIOSG-JWVZJPBISA-N. The full InChI is InChI=1S/C24H16ClF7N8/c25-19-7-4-14(10-33-19)11-34-20-37-21(36-16-5-6-18(26)17(9-16)24(30,31)32)39-22(38-20)40-35-12-13-2-1-3-15(8-13)23(27,28)29/h1-10H,11-12H2,(H2,34,36,37,38,39)/b40-35+.
What are the key properties of 4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine?
4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 584.89 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 91372367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).