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

C22H22ClF3N4 — CID 57459641

IUPAC8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1
InChIInChI=1S/C22H22ClF3N4/c23-20-18(8-11-30-19(12-14-4-5-14)27-28-21(20)30)29-9-6-15(7-10-29)16-2-1-3-17(13-16)22(24,25)26/h1-3,8,11,13-15H,4-7,9-10,12H2
InChIKeyDZVFJJUOYSRRCQ-UHFFFAOYSA-N
MW434.89 g/mol
LogP5.74
Rot. Bonds4

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

8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 57459641) has the molecular formula C22H22ClF3N4 and a molecular weight of 434.89 g/mol. Its IUPAC name is 8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID57459641
Molecular FormulaC22H22ClF3N4
Molecular Weight434.89 g/mol
Exact Mass434.15
IUPAC Name8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1
InChIInChI=1S/C22H22ClF3N4/c23-20-18(8-11-30-19(12-14-4-5-14)27-28-21(20)30)29-9-6-15(7-10-29)16-2-1-3-17(13-16)22(24,25)26/h1-3,8,11,13-15H,4-7,9-10,12H2
InChIKeyDZVFJJUOYSRRCQ-UHFFFAOYSA-N
XLogP5.74
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 ≤ 55.74
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-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 57459641) is 8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)c1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1.
What is the InChIKey of 8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is DZVFJJUOYSRRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4/c23-20-18(8-11-30-19(12-14-4-5-14)27-28-21(20)30)29-9-6-15(7-10-29)16-2-1-3-17(13-16)22(24,25)26/h1-3,8,11,13-15H,4-7,9-10,12H2.
What are the key properties of 8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 434.89 g/mol, XLogP of 5.74, 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-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 57459641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).