8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine

C22H22ClF3N4 — CID 57459504

IUPAC8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)C1(c2ccccc2)CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIInChI=1S/C22H22ClF3N4/c23-19-17(8-11-30-18(14-15-6-7-15)27-28-20(19)30)29-12-9-21(10-13-29,22(24,25)26)16-4-2-1-3-5-16/h1-5,8,11,15H,6-7,9-10,12-14H2
InChIKeyQSMXXTRLUCIQSH-UHFFFAOYSA-N
MW434.89 g/mol
LogP5.44
Rot. Bonds4

About 8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine

8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 57459504) has the molecular formula C22H22ClF3N4 and a molecular weight of 434.89 g/mol. Its IUPAC name is 8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID57459504
Molecular FormulaC22H22ClF3N4
Molecular Weight434.89 g/mol
Exact Mass434.15
IUPAC Name8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)C1(c2ccccc2)CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIInChI=1S/C22H22ClF3N4/c23-19-17(8-11-30-18(14-15-6-7-15)27-28-20(19)30)29-12-9-21(10-13-29,22(24,25)26)16-4-2-1-3-5-16/h1-5,8,11,15H,6-7,9-10,12-14H2
InChIKeyQSMXXTRLUCIQSH-UHFFFAOYSA-N
XLogP5.44
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.89
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 57459504) is 8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)C1(c2ccccc2)CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1.
What is the InChIKey of 8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is QSMXXTRLUCIQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4/c23-19-17(8-11-30-18(14-15-6-7-15)27-28-20(19)30)29-12-9-21(10-13-29,22(24,25)26)16-4-2-1-3-5-16/h1-5,8,11,15H,6-7,9-10,12-14H2.
What are the key properties of 8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 434.89 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 57459504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).