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

C22H22Cl2F3N5 — CID 156817948

IUPAC3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1c(CN2CCN(c3c(Cl)cccc3Cl)CC2)ccn2c(CC3CC3)nnc12
InChIInChI=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
InChIKeyHVIGLRCTGYRNFY-UHFFFAOYSA-N
MW484.35 g/mol
LogP5.33
Rot. Bonds5

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 Name3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID156817948
Molecular FormulaC22H22Cl2F3N5
Molecular Weight484.35 g/mol
Exact Mass483.12
IUPAC Name3-(cyclopropylmethyl)-7-[[4-(2,6-dichlorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1c(CN2CCN(c3c(Cl)cccc3Cl)CC2)ccn2c(CC3CC3)nnc12
InChIInChI=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
InChIKeyHVIGLRCTGYRNFY-UHFFFAOYSA-N
XLogP5.33
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.35
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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).