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

C23H25F3N4 — CID 69093542

IUPAC3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1c(CN2CCCC(c3ccccc3)C2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C23H25F3N4/c24-23(25,26)21-19(10-12-30-20(13-16-8-9-16)27-28-22(21)30)15-29-11-4-7-18(14-29)17-5-2-1-3-6-17/h1-3,5-6,10,12,16,18H,4,7-9,11,13-15H2
InChIKeyCJKRWAYCCMUCCB-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.08
Rot. Bonds5

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

3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 69093542) has the molecular formula C23H25F3N4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID69093542
Molecular FormulaC23H25F3N4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1c(CN2CCCC(c3ccccc3)C2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C23H25F3N4/c24-23(25,26)21-19(10-12-30-20(13-16-8-9-16)27-28-22(21)30)15-29-11-4-7-18(14-29)17-5-2-1-3-6-17/h1-3,5-6,10,12,16,18H,4,7-9,11,13-15H2
InChIKeyCJKRWAYCCMUCCB-UHFFFAOYSA-N
XLogP5.08
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 69093542) is 3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)c1c(CN2CCCC(c3ccccc3)C2)ccn2c(CC3CC3)nnc12.
What is the InChIKey of 3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is CJKRWAYCCMUCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4/c24-23(25,26)21-19(10-12-30-20(13-16-8-9-16)27-28-22(21)30)15-29-11-4-7-18(14-29)17-5-2-1-3-6-17/h1-3,5-6,10,12,16,18H,4,7-9,11,13-15H2.
What are the key properties of 3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 414.48 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-[(3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 69093542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).