2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine

C27H28F3N3 — CID 89276571

IUPAC2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine
SMILESC/C(=N\c1cc(C)cc(C)c1)C(Cc1ccccn1)/C(C)=N/c1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N3/c1-17-10-18(2)13-24(12-17)32-20(4)26(16-23-8-6-7-9-31-23)21(5)33-25-14-19(3)11-22(15-25)27(28,29)30/h6-15,26H,16H2,1-5H3/b32-20+,33-21+
InChIKeyLYLACLFEZZWYQQ-YMQWWVFYSA-N
MW451.54 g/mol
LogP7.77
Rot. Bonds6

About 2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine

2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine (PubChem CID 89276571) has the molecular formula C27H28F3N3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine.

Molecular Properties

Compound Name2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine
PubChem CID89276571
Molecular FormulaC27H28F3N3
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine
SMILESC/C(=N\c1cc(C)cc(C)c1)C(Cc1ccccn1)/C(C)=N/c1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N3/c1-17-10-18(2)13-24(12-17)32-20(4)26(16-23-8-6-7-9-31-23)21(5)33-25-14-19(3)11-22(15-25)27(28,29)30/h6-15,26H,16H2,1-5H3/b32-20+,33-21+
InChIKeyLYLACLFEZZWYQQ-YMQWWVFYSA-N
XLogP7.77
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine?
The IUPAC name of 2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine (CID 89276571) is 2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine.
What is the SMILES notation for 2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine?
The canonical SMILES for 2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine is C/C(=N\c1cc(C)cc(C)c1)C(Cc1ccccn1)/C(C)=N/c1cc(C)cc(C(F)(F)F)c1.
What is the InChIKey of 2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine?
The InChIKey is LYLACLFEZZWYQQ-YMQWWVFYSA-N. The full InChI is InChI=1S/C27H28F3N3/c1-17-10-18(2)13-24(12-17)32-20(4)26(16-23-8-6-7-9-31-23)21(5)33-25-14-19(3)11-22(15-25)27(28,29)30/h6-15,26H,16H2,1-5H3/b32-20+,33-21+.
What are the key properties of 2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine?
2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine has a molecular weight of 451.54 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimethylphenyl)-4-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine is sourced from PubChem (CID 89276571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).