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

C25H26F6N6O — CID 158424068

IUPAC2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
SMILESCc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)C(C(F)(F)F)CCC3c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C25H26F6N6O/c1-13-33-34-23(38-13)36-11-15-2-3-16(12-36)19(15)10-21-32-22-18(8-9-20(25(29,30)31)37(22)35-21)14-4-6-17(7-5-14)24(26,27)28/h4-7,15-16,18-20H,2-3,8-12H2,1H3/t15-,16+,18?,19?,20?
InChIKeyHAVJKABKZNRJKL-NFGIVWRLSA-N
MW540.51 g/mol
LogP5.72
Rot. Bonds4

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

2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole (PubChem CID 158424068) has the molecular formula C25H26F6N6O and a molecular weight of 540.51 g/mol. Its IUPAC name is 2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
PubChem CID158424068
Molecular FormulaC25H26F6N6O
Molecular Weight540.51 g/mol
Exact Mass540.21
IUPAC Name2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
SMILESCc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)C(C(F)(F)F)CCC3c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C25H26F6N6O/c1-13-33-34-23(38-13)36-11-15-2-3-16(12-36)19(15)10-21-32-22-18(8-9-20(25(29,30)31)37(22)35-21)14-4-6-17(7-5-14)24(26,27)28/h4-7,15-16,18-20H,2-3,8-12H2,1H3/t15-,16+,18?,19?,20?
InChIKeyHAVJKABKZNRJKL-NFGIVWRLSA-N
XLogP5.72
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674253
2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
CID 162036555
2-methyl-5-[(1R,5S)-8-[[1-propan-2-yl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
CID 158876896
3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
CID 159891677
8-phenyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 140899830
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674339
3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine
CID 129216686
3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
CID 158809420
(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488635
3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.1.1]heptan-6-amine
CID 134516010
(9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
CID 158214510
3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole
CID 158925312

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole (CID 158424068) is 2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole is Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)C(C(F)(F)F)CCC3c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?
The InChIKey is HAVJKABKZNRJKL-NFGIVWRLSA-N. The full InChI is InChI=1S/C25H26F6N6O/c1-13-33-34-23(38-13)36-11-15-2-3-16(12-36)19(15)10-21-32-22-18(8-9-20(25(29,30)31)37(22)35-21)14-4-6-17(7-5-14)24(26,27)28/h4-7,15-16,18-20H,2-3,8-12H2,1H3/t15-,16+,18?,19?,20?.
What are the key properties of 2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?
2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole has a molecular weight of 540.51 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 158424068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).