1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]

C22H22ClF3N4O — CID 66788427

IUPAC1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]
SMILESCC1(C)OC2(CCN(c3ccn4c(CC(F)(F)F)nnc4c3Cl)CC2)c2ccccc21
InChIInChI=1S/C22H22ClF3N4O/c1-20(2)14-5-3-4-6-15(14)21(31-20)8-11-29(12-9-21)16-7-10-30-17(13-22(24,25)26)27-28-19(30)18(16)23/h3-7,10H,8-9,11-13H2,1-2H3
InChIKeyZJNHONRUINSMBV-UHFFFAOYSA-N
MW450.89 g/mol
LogP5.25
Rot. Bonds2

About 1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]

1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine] (PubChem CID 66788427) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is 1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine].

Molecular Properties

Compound Name1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]
PubChem CID66788427
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]
SMILESCC1(C)OC2(CCN(c3ccn4c(CC(F)(F)F)nnc4c3Cl)CC2)c2ccccc21
InChIInChI=1S/C22H22ClF3N4O/c1-20(2)14-5-3-4-6-15(14)21(31-20)8-11-29(12-9-21)16-7-10-30-17(13-22(24,25)26)27-28-19(30)18(16)23/h3-7,10H,8-9,11-13H2,1-2H3
InChIKeyZJNHONRUINSMBV-UHFFFAOYSA-N
XLogP5.25
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]?
The IUPAC name of 1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine] (CID 66788427) is 1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine].
What is the SMILES notation for 1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]?
The canonical SMILES for 1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine] is CC1(C)OC2(CCN(c3ccn4c(CC(F)(F)F)nnc4c3Cl)CC2)c2ccccc21.
What is the InChIKey of 1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]?
The InChIKey is ZJNHONRUINSMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c1-20(2)14-5-3-4-6-15(14)21(31-20)8-11-29(12-9-21)16-7-10-30-17(13-22(24,25)26)27-28-19(30)18(16)23/h3-7,10H,8-9,11-13H2,1-2H3.
What are the key properties of 1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]?
1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine] has a molecular weight of 450.89 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine] is sourced from PubChem (CID 66788427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).