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

C24H27F3N4 — CID 56968082

IUPAC3-(cyclopropylmethyl)-7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(c2ccccc2)CCCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)C1
InChIInChI=1S/C24H27F3N4/c1-23(19-6-3-2-4-7-19)11-5-12-30(16-23)15-18-10-13-31-20(14-17-8-9-17)28-29-22(31)21(18)24(25,26)27/h2-4,6-7,10,13,17H,5,8-9,11-12,14-16H2,1H3
InChIKeyRQYNTSCYHSDVMP-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.25
Rot. Bonds5

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

3-(cyclopropylmethyl)-7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 56968082) has the molecular formula C24H27F3N4 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID56968082
Molecular FormulaC24H27F3N4
Molecular Weight428.50 g/mol
Exact Mass428.22
IUPAC Name3-(cyclopropylmethyl)-7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(c2ccccc2)CCCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)C1
InChIInChI=1S/C24H27F3N4/c1-23(19-6-3-2-4-7-19)11-5-12-30(16-23)15-18-10-13-31-20(14-17-8-9-17)28-29-22(31)21(18)24(25,26)27/h2-4,6-7,10,13,17H,5,8-9,11-12,14-16H2,1H3
InChIKeyRQYNTSCYHSDVMP-UHFFFAOYSA-N
XLogP5.25
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.25
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-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 56968082) is 3-(cyclopropylmethyl)-7-[(3-methyl-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-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is CC1(c2ccccc2)CCCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)C1.
What is the InChIKey of 3-(cyclopropylmethyl)-7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is RQYNTSCYHSDVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4/c1-23(19-6-3-2-4-7-19)11-5-12-30(16-23)15-18-10-13-31-20(14-17-8-9-17)28-29-22(31)21(18)24(25,26)27/h2-4,6-7,10,13,17H,5,8-9,11-12,14-16H2,1H3.
What are the key properties of 3-(cyclopropylmethyl)-7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 428.50 g/mol, XLogP of 5.25, 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-methyl-3-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 56968082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).