tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate

C27H36F3N5O6 — CID 171557072

IUPACtert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate
SMILESC[C@H]1O[C@H](c2cn(C3CCN(C(=O)OC(C)(C)C)CC3)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C27H36F3N5O6/c1-15-20-23(40-26(5,6)39-20)22(38-19-9-7-8-18(31-19)27(28,29)30)21(37-15)17-14-35(33-32-17)16-10-12-34(13-11-16)24(36)41-25(2,3)4/h7-9,14-16,20-23H,10-13H2,1-6H3/t15-,20+,21-,22+,23+/m1/s1
InChIKeyXLHMTHHTYCPCNF-JDPPDFBMSA-N
MW583.61 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate (PubChem CID 171557072) has the molecular formula C27H36F3N5O6 and a molecular weight of 583.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate
PubChem CID171557072
Molecular FormulaC27H36F3N5O6
Molecular Weight583.61 g/mol
Exact Mass583.26
IUPAC Nametert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate
SMILESC[C@H]1O[C@H](c2cn(C3CCN(C(=O)OC(C)(C)C)CC3)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C27H36F3N5O6/c1-15-20-23(40-26(5,6)39-20)22(38-19-9-7-8-18(31-19)27(28,29)30)21(37-15)17-14-35(33-32-17)16-10-12-34(13-11-16)24(36)41-25(2,3)4/h7-9,14-16,20-23H,10-13H2,1-6H3/t15-,20+,21-,22+,23+/m1/s1
InChIKeyXLHMTHHTYCPCNF-JDPPDFBMSA-N
XLogP4.69
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate
CID 135379754
[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate
CID 145423838
[5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
CID 145423904
tert-butyl 4-[4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 168080465
(2R,3R,4S,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556744
(2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556836
2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556897
tert-butyl 4-[4-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate
CID 171557096
tert-butyl 4-[4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate
CID 171558016
(2R,3R,4S,5R,6R)-2-methyl-6-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558094
(3aS,7S,7aR)-2,2-dimethyl-5-pyridazin-4-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171558334
2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]pyrazine
CID 171558371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate (CID 171557072) is tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate is C[C@H]1O[C@H](c2cn(C3CCN(C(=O)OC(C)(C)C)CC3)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XLHMTHHTYCPCNF-JDPPDFBMSA-N. The full InChI is InChI=1S/C27H36F3N5O6/c1-15-20-23(40-26(5,6)39-20)22(38-19-9-7-8-18(31-19)27(28,29)30)21(37-15)17-14-35(33-32-17)16-10-12-34(13-11-16)24(36)41-25(2,3)4/h7-9,14-16,20-23H,10-13H2,1-6H3/t15-,20+,21-,22+,23+/m1/s1.
What are the key properties of tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 583.61 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171557072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).