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

C23H27F3N4 — CID 57459579

IUPAC3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCCCc1nnc2c(C(F)(F)F)c(CN3CCC(c4ccccc4)CC3)ccn12
InChIInChI=1S/C23H27F3N4/c1-2-3-9-20-27-28-22-21(23(24,25)26)19(12-15-30(20)22)16-29-13-10-18(11-14-29)17-7-5-4-6-8-17/h4-8,12,15,18H,2-3,9-11,13-14,16H2,1H3
InChIKeyOTDIIRNFMKJSLY-UHFFFAOYSA-N
MW416.49 g/mol
LogP5.47
Rot. Bonds6

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

3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 57459579) has the molecular formula C23H27F3N4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID57459579
Molecular FormulaC23H27F3N4
Molecular Weight416.49 g/mol
Exact Mass416.22
IUPAC Name3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCCCc1nnc2c(C(F)(F)F)c(CN3CCC(c4ccccc4)CC3)ccn12
InChIInChI=1S/C23H27F3N4/c1-2-3-9-20-27-28-22-21(23(24,25)26)19(12-15-30(20)22)16-29-13-10-18(11-14-29)17-7-5-4-6-8-17/h4-8,12,15,18H,2-3,9-11,13-14,16H2,1H3
InChIKeyOTDIIRNFMKJSLY-UHFFFAOYSA-N
XLogP5.47
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
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)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 57459579) is 3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is CCCCc1nnc2c(C(F)(F)F)c(CN3CCC(c4ccccc4)CC3)ccn12.
What is the InChIKey of 3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is OTDIIRNFMKJSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4/c1-2-3-9-20-27-28-22-21(23(24,25)26)19(12-15-30(20)22)16-29-13-10-18(11-14-29)17-7-5-4-6-8-17/h4-8,12,15,18H,2-3,9-11,13-14,16H2,1H3.
What are the key properties of 3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 416.49 g/mol, XLogP of 5.47, 6 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)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 57459579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).