4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride

C21H20ClF4N7O — CID 163330789

IUPAC4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCl.Fc1ccc(Nc2nc(N/N=C\c3ccccc3C(F)(F)F)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H19F4N7O.ClH/c22-15-5-7-16(8-6-15)27-18-28-19(30-20(29-18)32-9-11-33-12-10-32)31-26-13-14-3-1-2-4-17(14)21(23,24)25;/h1-8,13H,9-12H2,(H2,27,28,29,30,31);1H/b26-13-;
InChIKeyTZNCBSOAPAPPAO-BQHDHOAWSA-N
MW497.88 g/mol
LogP4.48
Rot. Bonds6

About 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride

4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 163330789) has the molecular formula C21H20ClF4N7O and a molecular weight of 497.88 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID163330789
Molecular FormulaC21H20ClF4N7O
Molecular Weight497.88 g/mol
Exact Mass497.14
IUPAC Name4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCl.Fc1ccc(Nc2nc(N/N=C\c3ccccc3C(F)(F)F)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H19F4N7O.ClH/c22-15-5-7-16(8-6-15)27-18-28-19(30-20(29-18)32-9-11-33-12-10-32)31-26-13-14-3-1-2-4-17(14)21(23,24)25;/h1-8,13H,9-12H2,(H2,27,28,29,30,31);1H/b26-13-;
InChIKeyTZNCBSOAPAPPAO-BQHDHOAWSA-N
XLogP4.48
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.88
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride (CID 163330789) is 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride is Cl.Fc1ccc(Nc2nc(N/N=C\c3ccccc3C(F)(F)F)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is TZNCBSOAPAPPAO-BQHDHOAWSA-N. The full InChI is InChI=1S/C21H19F4N7O.ClH/c22-15-5-7-16(8-6-15)27-18-28-19(30-20(29-18)32-9-11-33-12-10-32)31-26-13-14-3-1-2-4-17(14)21(23,24)25;/h1-8,13H,9-12H2,(H2,27,28,29,30,31);1H/b26-13-;.
What are the key properties of 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride?
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 497.88 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 163330789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).