(2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate

C16H11F3N4O2 — CID 86789985

IUPAC(2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate
SMILESO=C(OCc1ccnc(-n2ccnc2)c1)c1ncccc1C(F)(F)F
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)12-2-1-4-22-14(12)15(24)25-9-11-3-5-21-13(8-11)23-7-6-20-10-23/h1-8,10H,9H2
InChIKeyPYFIMPJSXQKHGY-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.04
Rot. Bonds4

About (2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate

(2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 86789985) has the molecular formula C16H11F3N4O2 and a molecular weight of 348.28 g/mol. Its IUPAC name is (2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID86789985
Molecular FormulaC16H11F3N4O2
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC Name(2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate
SMILESO=C(OCc1ccnc(-n2ccnc2)c1)c1ncccc1C(F)(F)F
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)12-2-1-4-22-14(12)15(24)25-9-11-3-5-21-13(8-11)23-7-6-20-10-23/h1-8,10H,9H2
InChIKeyPYFIMPJSXQKHGY-UHFFFAOYSA-N
XLogP3.04
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of (2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate (CID 86789985) is (2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for (2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for (2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate is O=C(OCc1ccnc(-n2ccnc2)c1)c1ncccc1C(F)(F)F.
What is the InChIKey of (2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is PYFIMPJSXQKHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2/c17-16(18,19)12-2-1-4-22-14(12)15(24)25-9-11-3-5-21-13(8-11)23-7-6-20-10-23/h1-8,10H,9H2.
What are the key properties of (2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate?
(2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 348.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-imidazol-1-yl-4-pyridinyl)methyl 3-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 86789985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).