7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C22H25F3N4 — CID 139305612

IUPAC7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1c(N2CCC(C3=CCCC=C3)CC2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C22H25F3N4/c23-22(24,25)20-18(10-13-29-19(14-15-6-7-15)26-27-21(20)29)28-11-8-17(9-12-28)16-4-2-1-3-5-16/h2,4-5,10,13,15,17H,1,3,6-9,11-12,14H2
InChIKeyXMUFNHCOBFZQBY-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.19
Rot. Bonds4

About 7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 139305612) has the molecular formula C22H25F3N4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID139305612
Molecular FormulaC22H25F3N4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1c(N2CCC(C3=CCCC=C3)CC2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C22H25F3N4/c23-22(24,25)20-18(10-13-29-19(14-15-6-7-15)26-27-21(20)29)28-11-8-17(9-12-28)16-4-2-1-3-5-16/h2,4-5,10,13,15,17H,1,3,6-9,11-12,14H2
InChIKeyXMUFNHCOBFZQBY-UHFFFAOYSA-N
XLogP5.19
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 139305612) is 7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)c1c(N2CCC(C3=CCCC=C3)CC2)ccn2c(CC3CC3)nnc12.
What is the InChIKey of 7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is XMUFNHCOBFZQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4/c23-22(24,25)20-18(10-13-29-19(14-15-6-7-15)26-27-21(20)29)28-11-8-17(9-12-28)16-4-2-1-3-5-16/h2,4-5,10,13,15,17H,1,3,6-9,11-12,14H2.
What are the key properties of 7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 402.46 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 139305612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).