8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine

C20H19ClF4N4O — CID 57459497

IUPAC8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(F)cc1C1CCN(c2ccn3c(CC(F)(F)F)nnc3c2Cl)CC1
InChIInChI=1S/C20H19ClF4N4O/c1-30-16-3-2-13(22)10-14(16)12-4-7-28(8-5-12)15-6-9-29-17(11-20(23,24)25)26-27-19(29)18(15)21/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3
InChIKeyZAHRLTQFDAVZMQ-UHFFFAOYSA-N
MW442.84 g/mol
LogP5.02
Rot. Bonds4

About 8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine

8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 57459497) has the molecular formula C20H19ClF4N4O and a molecular weight of 442.84 g/mol. Its IUPAC name is 8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID57459497
Molecular FormulaC20H19ClF4N4O
Molecular Weight442.84 g/mol
Exact Mass442.12
IUPAC Name8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(F)cc1C1CCN(c2ccn3c(CC(F)(F)F)nnc3c2Cl)CC1
InChIInChI=1S/C20H19ClF4N4O/c1-30-16-3-2-13(22)10-14(16)12-4-7-28(8-5-12)15-6-9-29-17(11-20(23,24)25)26-27-19(29)18(15)21/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3
InChIKeyZAHRLTQFDAVZMQ-UHFFFAOYSA-N
XLogP5.02
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.84
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 57459497) is 8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine is COc1ccc(F)cc1C1CCN(c2ccn3c(CC(F)(F)F)nnc3c2Cl)CC1.
What is the InChIKey of 8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is ZAHRLTQFDAVZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N4O/c1-30-16-3-2-13(22)10-14(16)12-4-7-28(8-5-12)15-6-9-29-17(11-20(23,24)25)26-27-19(29)18(15)21/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3.
What are the key properties of 8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 442.84 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 57459497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).