8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C20H21ClF3N5O2 — CID 118108257

IUPAC8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(OC)c(C2CCN(c3cnn4c(CC(F)(F)F)nnc4c3Cl)CC2)c1
InChIInChI=1S/C20H21ClF3N5O2/c1-30-13-3-4-16(31-2)14(9-13)12-5-7-28(8-6-12)15-11-25-29-17(10-20(22,23)24)26-27-19(29)18(15)21/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyOHFCZKSMGLMXPK-UHFFFAOYSA-N
MW455.87 g/mol
LogP4.28
Rot. Bonds5

About 8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine

8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 118108257) has the molecular formula C20H21ClF3N5O2 and a molecular weight of 455.87 g/mol. Its IUPAC name is 8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID118108257
Molecular FormulaC20H21ClF3N5O2
Molecular Weight455.87 g/mol
Exact Mass455.13
IUPAC Name8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(OC)c(C2CCN(c3cnn4c(CC(F)(F)F)nnc4c3Cl)CC2)c1
InChIInChI=1S/C20H21ClF3N5O2/c1-30-13-3-4-16(31-2)14(9-13)12-5-7-28(8-6-12)15-11-25-29-17(10-20(22,23)24)26-27-19(29)18(15)21/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyOHFCZKSMGLMXPK-UHFFFAOYSA-N
XLogP4.28
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 118108117
8-chloro-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459499
4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole
CID 135110123
8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 69093928
6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 97271592
4-chloro-5-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 24508067
2-[[4-(2,5-dimethoxyphenyl)piperidin-1-yl]methyl]-3-methylimidazo[4,5-b]pyridine
CID 25010195
8-chloro-3-(cyclopropylmethyl)-7-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 69093439
(3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine
CID 95134904
1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,5-dimethoxyphenyl)piperidine
CID 58772326
1-(2,5-dimethoxyphenyl)-N-methylpiperidin-4-amine
CID 43315071
(3R)-3-(2,5-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine
CID 95135764

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 118108257) is 8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(OC)c(C2CCN(c3cnn4c(CC(F)(F)F)nnc4c3Cl)CC2)c1.
What is the InChIKey of 8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is OHFCZKSMGLMXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2/c1-30-13-3-4-16(31-2)14(9-13)12-5-7-28(8-6-12)15-11-25-29-17(10-20(22,23)24)26-27-19(29)18(15)21/h3-4,9,11-12H,5-8,10H2,1-2H3.
What are the key properties of 8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 455.87 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 118108257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).