3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C22H25F3N4 — CID 57459501

IUPAC3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCCCc1nnc2c(C(F)(F)F)c(N3CCC(c4ccccc4)CC3)ccn12
InChIInChI=1S/C22H25F3N4/c1-2-3-9-19-26-27-21-20(22(23,24)25)18(12-15-29(19)21)28-13-10-17(11-14-28)16-7-5-4-6-8-16/h4-8,12,15,17H,2-3,9-11,13-14H2,1H3
InChIKeyOVHBEKVNHLICMZ-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.47
Rot. Bonds5

About 3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 57459501) has the molecular formula C22H25F3N4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID57459501
Molecular FormulaC22H25F3N4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCCCc1nnc2c(C(F)(F)F)c(N3CCC(c4ccccc4)CC3)ccn12
InChIInChI=1S/C22H25F3N4/c1-2-3-9-19-26-27-21-20(22(23,24)25)18(12-15-29(19)21)28-13-10-17(11-14-28)16-7-5-4-6-8-16/h4-8,12,15,17H,2-3,9-11,13-14H2,1H3
InChIKeyOVHBEKVNHLICMZ-UHFFFAOYSA-N
XLogP5.47
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 57459501) is 3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is CCCCc1nnc2c(C(F)(F)F)c(N3CCC(c4ccccc4)CC3)ccn12.
What is the InChIKey of 3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is OVHBEKVNHLICMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4/c1-2-3-9-19-26-27-21-20(22(23,24)25)18(12-15-29(19)21)28-13-10-17(11-14-28)16-7-5-4-6-8-16/h4-8,12,15,17H,2-3,9-11,13-14H2,1H3.
What are the key properties of 3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 402.46 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 57459501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).