2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide

C18H16Cl3F3N4O — CID 91654843

IUPAC2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide
SMILESCN(/N=C/c1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H16Cl3F3N4O/c1-27(2)15-9-13(18(22,23)24)8-14(26-15)12-6-4-11(5-7-12)10-25-28(3)16(29)17(19,20)21/h4-10H,1-3H3/b25-10+
InChIKeyOZQBNDYMDMVYES-KIBLKLHPSA-N
MW467.71 g/mol
LogP5.00
Rot. Bonds4

About 2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide

2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide (PubChem CID 91654843) has the molecular formula C18H16Cl3F3N4O and a molecular weight of 467.71 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide
PubChem CID91654843
Molecular FormulaC18H16Cl3F3N4O
Molecular Weight467.71 g/mol
Exact Mass466.03
IUPAC Name2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide
SMILESCN(/N=C/c1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H16Cl3F3N4O/c1-27(2)15-9-13(18(22,23)24)8-14(26-15)12-6-4-11(5-7-12)10-25-28(3)16(29)17(19,20)21/h4-10H,1-3H3/b25-10+
InChIKeyOZQBNDYMDMVYES-KIBLKLHPSA-N
XLogP5.00
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.71
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide?
The IUPAC name of 2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide (CID 91654843) is 2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide is CN(/N=C/c1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide?
The InChIKey is OZQBNDYMDMVYES-KIBLKLHPSA-N. The full InChI is InChI=1S/C18H16Cl3F3N4O/c1-27(2)15-9-13(18(22,23)24)8-14(26-15)12-6-4-11(5-7-12)10-25-28(3)16(29)17(19,20)21/h4-10H,1-3H3/b25-10+.
What are the key properties of 2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide?
2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide has a molecular weight of 467.71 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylacetamide is sourced from PubChem (CID 91654843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).