tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate

C26H33F3N4O2 — CID 159288400

IUPACtert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2Cc1nc2n(n1)C(C(F)(F)F)CCC2c1ccccc1
InChIInChI=1S/C26H33F3N4O2/c1-25(2,3)35-24(34)32-14-17-9-10-18(15-32)20(17)13-22-30-23-19(16-7-5-4-6-8-16)11-12-21(26(27,28)29)33(23)31-22/h4-8,17-21H,9-15H2,1-3H3/t17-,18+,19?,20?,21?
InChIKeyOTNMGNIMPIFGCM-ZRJNFMMRSA-N
MW490.57 g/mol
LogP5.74
Rot. Bonds3

About tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 159288400) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID159288400
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Nametert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2Cc1nc2n(n1)C(C(F)(F)F)CCC2c1ccccc1
InChIInChI=1S/C26H33F3N4O2/c1-25(2,3)35-24(34)32-14-17-9-10-18(15-32)20(17)13-22-30-23-19(16-7-5-4-6-8-16)11-12-21(26(27,28)29)33(23)31-22/h4-8,17-21H,9-15H2,1-3H3/t17-,18+,19?,20?,21?
InChIKeyOTNMGNIMPIFGCM-ZRJNFMMRSA-N
XLogP5.74
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,5R)-8-[[5-(3-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 158560578
tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 149000608
tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride
CID 171703235
tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 155273165
CID 161399669
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tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
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tert-butyl 3-phenylpiperidine-1-carboxylate
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tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
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tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
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tert-butyl (3aS,4R,6aR)-4-[(6-bromo-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89285234
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 159288400) is tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2Cc1nc2n(n1)C(C(F)(F)F)CCC2c1ccccc1.
What is the InChIKey of tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is OTNMGNIMPIFGCM-ZRJNFMMRSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-25(2,3)35-24(34)32-14-17-9-10-18(15-32)20(17)13-22-30-23-19(16-7-5-4-6-8-16)11-12-21(26(27,28)29)33(23)31-22/h4-8,17-21H,9-15H2,1-3H3/t17-,18+,19?,20?,21?.
What are the key properties of tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 490.57 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-8-[[8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 159288400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).