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

C20H18F3N5 — CID 57459477

IUPAC7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
SMILESN#Cc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC(F)(F)F)nnc12
InChIInChI=1S/C20H18F3N5/c21-20(22,23)12-18-25-26-19-16(13-24)17(8-11-28(18)19)27-9-6-15(7-10-27)14-4-2-1-3-5-14/h1-5,8,11,15H,6-7,9-10,12H2
InChIKeyPBDSMSNNSQQDPD-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.09
Rot. Bonds3

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

7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile (PubChem CID 57459477) has the molecular formula C20H18F3N5 and a molecular weight of 385.39 g/mol. Its IUPAC name is 7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
PubChem CID57459477
Molecular FormulaC20H18F3N5
Molecular Weight385.39 g/mol
Exact Mass385.15
IUPAC Name7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
SMILESN#Cc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC(F)(F)F)nnc12
InChIInChI=1S/C20H18F3N5/c21-20(22,23)12-18-25-26-19-16(13-24)17(8-11-28(18)19)27-9-6-15(7-10-27)14-4-2-1-3-5-14/h1-5,8,11,15H,6-7,9-10,12H2
InChIKeyPBDSMSNNSQQDPD-UHFFFAOYSA-N
XLogP4.09
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
The IUPAC name of 7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile (CID 57459477) is 7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile.
What is the SMILES notation for 7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
The canonical SMILES for 7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile is N#Cc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC(F)(F)F)nnc12.
What is the InChIKey of 7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
The InChIKey is PBDSMSNNSQQDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5/c21-20(22,23)12-18-25-26-19-16(13-24)17(8-11-28(18)19)27-9-6-15(7-10-27)14-4-2-1-3-5-14/h1-5,8,11,15H,6-7,9-10,12H2.
What are the key properties of 7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile has a molecular weight of 385.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-phenylpiperidin-1-yl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile is sourced from PubChem (CID 57459477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).