ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate

C22H19F7N4O2 — CID 118673053

IUPACethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)nn2)cnc1C
InChIInChI=1S/C22H19F7N4O2/c1-5-35-19(34)16-8-14(9-30-13(16)4)17-10-33(32-31-17)18-11(2)6-15(7-12(18)3)20(23,21(24,25)26)22(27,28)29/h6-10H,5H2,1-4H3
InChIKeyVNNJCCYAOGYDID-UHFFFAOYSA-N
MW504.41 g/mol
LogP5.72
Rot. Bonds5

About ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate

ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate (PubChem CID 118673053) has the molecular formula C22H19F7N4O2 and a molecular weight of 504.41 g/mol. Its IUPAC name is ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate
PubChem CID118673053
Molecular FormulaC22H19F7N4O2
Molecular Weight504.41 g/mol
Exact Mass504.14
IUPAC Nameethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)nn2)cnc1C
InChIInChI=1S/C22H19F7N4O2/c1-5-35-19(34)16-8-14(9-30-13(16)4)17-10-33(32-31-17)18-11(2)6-15(7-12(18)3)20(23,21(24,25)26)22(27,28)29/h6-10H,5H2,1-4H3
InChIKeyVNNJCCYAOGYDID-UHFFFAOYSA-N
XLogP5.72
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate (CID 118673053) is ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(-c2cn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)nn2)cnc1C.
What is the InChIKey of ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is VNNJCCYAOGYDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7N4O2/c1-5-35-19(34)16-8-14(9-30-13(16)4)17-10-33(32-31-17)18-11(2)6-15(7-12(18)3)20(23,21(24,25)26)22(27,28)29/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate?
ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 504.41 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 118673053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).