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

C23H30F3N5O6 — CID 171557096

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(n2cc([C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)CC1
InChIInChI=1S/C23H30F3N5O6/c1-22(2,3)37-21(34)30-9-7-13(8-10-30)31-11-14(28-29-31)20-19(33)18(32)15(12-35-20)36-17-6-4-5-16(27-17)23(24,25)26/h4-6,11,13,15,18-20,32-33H,7-10,12H2,1-3H3/t15-,18+,19+,20+/m0/s1
InChIKeyCGAAEXRWKUAMBD-YGWPLHOASA-N
MW529.52 g/mol
LogP2.50
Rot. Bonds4

About 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

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 (PubChem CID 171557096) has the molecular formula C23H30F3N5O6 and a molecular weight of 529.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171557096
Molecular FormulaC23H30F3N5O6
Molecular Weight529.52 g/mol
Exact Mass529.21
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(n2cc([C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)CC1
InChIInChI=1S/C23H30F3N5O6/c1-22(2,3)37-21(34)30-9-7-13(8-10-30)31-11-14(28-29-31)20-19(33)18(32)15(12-35-20)36-17-6-4-5-16(27-17)23(24,25)26/h4-6,11,13,15,18-20,32-33H,7-10,12H2,1-3H3/t15-,18+,19+,20+/m0/s1
InChIKeyCGAAEXRWKUAMBD-YGWPLHOASA-N
XLogP2.50
TPSA132.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
CID 123253353
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[4-(2-methylpyrazol-3-yl)pyridin-2-yl]oxypiperidine-1-carboxylate
CID 126502829
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]oxypiperidine-1-carboxylate
CID 126502830
[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate
CID 135379754
[5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 145423771
[5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
CID 145423815
[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
(6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid
CID 146426442
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 155092066
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 4-[[4-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 155092079
Tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164920698

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(n2cc([C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)CC1.
What is the InChIKey of 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?
The InChIKey is CGAAEXRWKUAMBD-YGWPLHOASA-N. The full InChI is InChI=1S/C23H30F3N5O6/c1-22(2,3)37-21(34)30-9-7-13(8-10-30)31-11-14(28-29-31)20-19(33)18(32)15(12-35-20)36-17-6-4-5-16(27-17)23(24,25)26/h4-6,11,13,15,18-20,32-33H,7-10,12H2,1-3H3/t15-,18+,19+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 529.52 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171557096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).