6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

C23H15Cl2F4N7O — CID 86661469

IUPAC6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESFc1cccc(Cl)c1-c1nc(NCc2ccc(Cl)nc2)nc(NN=Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H15Cl2F4N7O/c24-16-2-1-3-17(26)19(16)20-33-21(31-11-14-6-9-18(25)30-10-14)35-22(34-20)36-32-12-13-4-7-15(8-5-13)37-23(27,28)29/h1-10,12H,11H2,(H2,31,33,34,35,36)
InChIKeyRGHYUFCFSKQAHZ-UHFFFAOYSA-N
MW552.32 g/mol
LogP6.34
Rot. Bonds8

About 6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 86661469) has the molecular formula C23H15Cl2F4N7O and a molecular weight of 552.32 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID86661469
Molecular FormulaC23H15Cl2F4N7O
Molecular Weight552.32 g/mol
Exact Mass551.07
IUPAC Name6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESFc1cccc(Cl)c1-c1nc(NCc2ccc(Cl)nc2)nc(NN=Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H15Cl2F4N7O/c24-16-2-1-3-17(26)19(16)20-33-21(31-11-14-6-9-18(25)30-10-14)35-22(34-20)36-32-12-13-4-7-15(8-5-13)37-23(27,28)29/h1-10,12H,11H2,(H2,31,33,34,35,36)
InChIKeyRGHYUFCFSKQAHZ-UHFFFAOYSA-N
XLogP6.34
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.32
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (CID 86661469) is 6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is Fc1cccc(Cl)c1-c1nc(NCc2ccc(Cl)nc2)nc(NN=Cc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is RGHYUFCFSKQAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F4N7O/c24-16-2-1-3-17(26)19(16)20-33-21(31-11-14-6-9-18(25)30-10-14)35-22(34-20)36-32-12-13-4-7-15(8-5-13)37-23(27,28)29/h1-10,12H,11H2,(H2,31,33,34,35,36).
What are the key properties of 6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 552.32 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 86661469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).