tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine

C47H52F6N10O4 — CID 157446722

IUPACtert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine
SMILESCc1cc(Oc2cccc(-c3c(C)nnn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(C(F)(F)F)c1.Cc1cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F3N5O3.C21H22F3N5O/c1-16-13-18(26(27,28)29)15-20(14-16)36-22-8-6-7-21(30-22)23-17(2)31-32-34(23)19-9-11-33(12-10-19)24(35)37-25(3,4)5;1-13-10-15(21(22,23)24)12-17(11-13)30-19-5-3-4-18(26-19)20-14(2)27-28-29(20)16-6-8-25-9-7-16/h6-8,13-15,19H,9-12H2,1-5H3;3-5,10-12,16,25H,6-9H2,1-2H3
InChIKeyBSHSBUJIUIYDAA-UHFFFAOYSA-N
MW934.99 g/mol
LogP11.03
Rot. Bonds8

About tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine

tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine (PubChem CID 157446722) has the molecular formula C47H52F6N10O4 and a molecular weight of 934.99 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine.

Molecular Properties

Compound Nametert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine
PubChem CID157446722
Molecular FormulaC47H52F6N10O4
Molecular Weight934.99 g/mol
Exact Mass934.41
IUPAC Nametert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine
SMILESCc1cc(Oc2cccc(-c3c(C)nnn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(C(F)(F)F)c1.Cc1cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F3N5O3.C21H22F3N5O/c1-16-13-18(26(27,28)29)15-20(14-16)36-22-8-6-7-21(30-22)23-17(2)31-32-34(23)19-9-11-33(12-10-19)24(35)37-25(3,4)5;1-13-10-15(21(22,23)24)12-17(11-13)30-19-5-3-4-18(26-19)20-14(2)27-28-29(20)16-6-8-25-9-7-16/h6-8,13-15,19H,9-12H2,1-5H3;3-5,10-12,16,25H,6-9H2,1-2H3
InChIKeyBSHSBUJIUIYDAA-UHFFFAOYSA-N
XLogP11.03
TPSA147.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.99
LogP ≤ 511.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine with MolForge

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Related Compounds

tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate
CID 155352463
tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167760470
tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate
CID 25194500
bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;tert-butyl 4-[5-[5-(3,5-dimethylphenoxy)-3-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-methyltriazol-1-yl)piperidine-1-carboxylate;3-chloro-5-(3,5-dimethylphenoxy)pyridine
CID 160730849
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride
CID 161199294
tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
CID 165014736
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634
4-[5-[2-(3,5-dimethylphenoxy)-4-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide
CID 155352425
tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-methylphenyl)imidazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-methylphenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
CID 162207392
tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
CID 161165259
tert-butyl 4-hydroxypiperidine-1-carboxylate;2-[2-piperidin-4-yloxy-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol
CID 158423815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine?
The IUPAC name of tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine (CID 157446722) is tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine.
What is the SMILES notation for tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine?
The canonical SMILES for tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine is Cc1cc(Oc2cccc(-c3c(C)nnn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(C(F)(F)F)c1.Cc1cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine?
The InChIKey is BSHSBUJIUIYDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3.C21H22F3N5O/c1-16-13-18(26(27,28)29)15-20(14-16)36-22-8-6-7-21(30-22)23-17(2)31-32-34(23)19-9-11-33(12-10-19)24(35)37-25(3,4)5;1-13-10-15(21(22,23)24)12-17(11-13)30-19-5-3-4-18(26-19)20-14(2)27-28-29(20)16-6-8-25-9-7-16/h6-8,13-15,19H,9-12H2,1-5H3;3-5,10-12,16,25H,6-9H2,1-2H3.
What are the key properties of tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine?
tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine has a molecular weight of 934.99 g/mol, XLogP of 11.03, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine is sourced from PubChem (CID 157446722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).