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

C22H22F4N4 — CID 57459635

IUPAC3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1c(N2CCC(F)(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C22H22F4N4/c23-21(16-4-2-1-3-5-16)9-12-29(13-10-21)17-8-11-30-18(14-15-6-7-15)27-28-20(30)19(17)22(24,25)26/h1-5,8,11,15H,6-7,9-10,12-14H2
InChIKeyZWWVHLMUJGABRK-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.17
Rot. Bonds4

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

3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 57459635) has the molecular formula C22H22F4N4 and a molecular weight of 418.44 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID57459635
Molecular FormulaC22H22F4N4
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Name3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1c(N2CCC(F)(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C22H22F4N4/c23-21(16-4-2-1-3-5-16)9-12-29(13-10-21)17-8-11-30-18(14-15-6-7-15)27-28-20(30)19(17)22(24,25)26/h1-5,8,11,15H,6-7,9-10,12-14H2
InChIKeyZWWVHLMUJGABRK-UHFFFAOYSA-N
XLogP5.17
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 57459635) is 3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)c1c(N2CCC(F)(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12.
What is the InChIKey of 3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is ZWWVHLMUJGABRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4/c23-21(16-4-2-1-3-5-16)9-12-29(13-10-21)17-8-11-30-18(14-15-6-7-15)27-28-20(30)19(17)22(24,25)26/h1-5,8,11,15H,6-7,9-10,12-14H2.
What are the key properties of 3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 418.44 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-(4-fluoro-4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 57459635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).