5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid

C18H9Cl2F7N4O3 — CID 118665763

IUPAC5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid
SMILESCOc1ncc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cc1C(=O)O
InChIInChI=1S/C18H9Cl2F7N4O3/c1-34-14-9(15(32)33)2-7(5-28-14)12-6-31(30-29-12)13-10(19)3-8(4-11(13)20)16(21,17(22,23)24)18(25,26)27/h2-6H,1H3,(H,32,33)
InChIKeyZTBHTQIJNRVSDG-UHFFFAOYSA-N
MW533.19 g/mol
LogP5.63
Rot. Bonds5

About 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid

5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid (PubChem CID 118665763) has the molecular formula C18H9Cl2F7N4O3 and a molecular weight of 533.19 g/mol. Its IUPAC name is 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid
PubChem CID118665763
Molecular FormulaC18H9Cl2F7N4O3
Molecular Weight533.19 g/mol
Exact Mass531.99
IUPAC Name5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid
SMILESCOc1ncc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cc1C(=O)O
InChIInChI=1S/C18H9Cl2F7N4O3/c1-34-14-9(15(32)33)2-7(5-28-14)12-6-31(30-29-12)13-10(19)3-8(4-11(13)20)16(21,17(22,23)24)18(25,26)27/h2-6H,1H3,(H,32,33)
InChIKeyZTBHTQIJNRVSDG-UHFFFAOYSA-N
XLogP5.63
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.19
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid?
The IUPAC name of 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid (CID 118665763) is 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid.
What is the SMILES notation for 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid?
The canonical SMILES for 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid is COc1ncc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cc1C(=O)O.
What is the InChIKey of 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid?
The InChIKey is ZTBHTQIJNRVSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F7N4O3/c1-34-14-9(15(32)33)2-7(5-28-14)12-6-31(30-29-12)13-10(19)3-8(4-11(13)20)16(21,17(22,23)24)18(25,26)27/h2-6H,1H3,(H,32,33).
What are the key properties of 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid?
5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid has a molecular weight of 533.19 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 118665763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).