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

C20H13Cl2F7N4O2 — CID 129138240

IUPACethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cnc1C
InChIInChI=1S/C20H13Cl2F7N4O2/c1-3-35-17(34)12-4-10(7-30-9(12)2)15-8-33(32-31-15)16-13(21)5-11(6-14(16)22)18(23,19(24,25)26)20(27,28)29/h4-8H,3H2,1-2H3
InChIKeyNPJXPZFMDCPSPP-UHFFFAOYSA-N
MW545.24 g/mol
LogP6.41
Rot. Bonds5

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

ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate (PubChem CID 129138240) has the molecular formula C20H13Cl2F7N4O2 and a molecular weight of 545.24 g/mol. Its IUPAC name is ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate
PubChem CID129138240
Molecular FormulaC20H13Cl2F7N4O2
Molecular Weight545.24 g/mol
Exact Mass544.03
IUPAC Nameethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cnc1C
InChIInChI=1S/C20H13Cl2F7N4O2/c1-3-35-17(34)12-4-10(7-30-9(12)2)15-8-33(32-31-15)16-13(21)5-11(6-14(16)22)18(23,19(24,25)26)20(27,28)29/h4-8H,3H2,1-2H3
InChIKeyNPJXPZFMDCPSPP-UHFFFAOYSA-N
XLogP6.41
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.24
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate (CID 129138240) is ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cnc1C.
What is the InChIKey of ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is NPJXPZFMDCPSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F7N4O2/c1-3-35-17(34)12-4-10(7-30-9(12)2)15-8-33(32-31-15)16-13(21)5-11(6-14(16)22)18(23,19(24,25)26)20(27,28)29/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate?
ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 545.24 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 129138240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).