2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine

C20H15ClF3N3O — CID 11509685

IUPAC2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine
SMILESCc1cc(-n2c(C)nc(C#Cc3ccnc(Cl)c3)c2C)ccc1OC(F)(F)F
InChIInChI=1S/C20H15ClF3N3O/c1-12-10-16(5-7-18(12)28-20(22,23)24)27-13(2)17(26-14(27)3)6-4-15-8-9-25-19(21)11-15/h5,7-11H,1-3H3
InChIKeySTQXAFZOJOJKLY-UHFFFAOYSA-N
MW405.81 g/mol
LogP5.14
Rot. Bonds2

About 2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine

2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine (PubChem CID 11509685) has the molecular formula C20H15ClF3N3O and a molecular weight of 405.81 g/mol. Its IUPAC name is 2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine
PubChem CID11509685
Molecular FormulaC20H15ClF3N3O
Molecular Weight405.81 g/mol
Exact Mass405.09
IUPAC Name2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine
SMILESCc1cc(-n2c(C)nc(C#Cc3ccnc(Cl)c3)c2C)ccc1OC(F)(F)F
InChIInChI=1S/C20H15ClF3N3O/c1-12-10-16(5-7-18(12)28-20(22,23)24)27-13(2)17(26-14(27)3)6-4-15-8-9-25-19(21)11-15/h5,7-11H,1-3H3
InChIKeySTQXAFZOJOJKLY-UHFFFAOYSA-N
XLogP5.14
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.81
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole
CID 141320557
[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol
CID 11530240
2-chloro-4-[2-[1-(3-fluoro-4-methylphenyl)-2-methylimidazol-4-yl]ethynyl]pyridine
CID 86595315
2-chloro-4-[2-[1-(3-chloro-4-fluorophenyl)-2-methylimidazol-4-yl]ethynyl]pyridine
CID 86595317
4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine
CID 11740009
4-chloro-2-methyl-1-(trifluoromethoxy)benzene;ethane
CID 143548597
3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 153345637
4-[5-chloro-1-(4-methoxy-3-methylphenyl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile
CID 166907905
9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine
CID 174347851
2-chloro-4-[2-[1-(6-fluoro-2-pyridinyl)-2-methylimidazol-4-yl]ethynyl]pyridine
CID 86649882
3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol
CID 169484666
6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one
CID 58111179

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine?
The IUPAC name of 2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine (CID 11509685) is 2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine.
What is the SMILES notation for 2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine?
The canonical SMILES for 2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine is Cc1cc(-n2c(C)nc(C#Cc3ccnc(Cl)c3)c2C)ccc1OC(F)(F)F.
What is the InChIKey of 2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine?
The InChIKey is STQXAFZOJOJKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O/c1-12-10-16(5-7-18(12)28-20(22,23)24)27-13(2)17(26-14(27)3)6-4-15-8-9-25-19(21)11-15/h5,7-11H,1-3H3.
What are the key properties of 2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine?
2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine has a molecular weight of 405.81 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine is sourced from PubChem (CID 11509685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).