3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C₂₂H₂₂Cl₂F₃N₅ — CID 156817948

About 3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 156817948) has the molecular formula C₂₂H₂₂Cl₂F₃N₅ and a molecular weight of 484.35 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 156817948
• Molecular Formula: C₂₂H₂₂Cl₂F₃N₅
• Molecular Weight: 484.35 g/mol
• Exact Mass: 483.12
• IUPAC Name: 3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: FC(F)(F)c1c(CN2CCN(c3c(Cl)cccc3Cl)CC2)ccn2c(CC3CC3)nnc12
• InChI: InChI=1S/C22H22Cl2F3N5/c23-16-2-1-3-17(24)20(16)31-10-8-30(9-11-31)13-15-6-7-32-18(12-14-4-5-14)28-29-21(32)19(15)22(25,26)27/h1-3,6-7,14H,4-5,8-13H2
• InChIKey: HVIGLRCTGYRNFY-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 36.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.35
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 156817948) is 3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)c1c(CN2CCN(c3c(Cl)cccc3Cl)CC2)ccn2c(CC3CC3)nnc12.

What is the InChIKey of 3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is HVIGLRCTGYRNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N5/c23-16-2-1-3-17(24)20(16)31-10-8-30(9-11-31)13-15-6-7-32-18(12-14-4-5-14)28-29-21(32)19(15)22(25,26)27/h1-3,6-7,14H,4-5,8-13H2.

What are the key properties of 3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?

3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 484.35 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 156817948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156817948 — identifiers, structure, computed properties (public domain)

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