(1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine

C23H28F3N7O2 — CID 166781639

IUPAC(1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine
SMILESCc1noc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc(Oc3ccccc3CC(F)(F)F)n(C(C)C)n2)n1
InChIInChI=1S/C23H28F3N7O2/c1-13(2)33-22(34-18-7-5-4-6-15(18)10-23(24,25)26)29-20(30-33)28-19-16-8-9-17(19)12-32(11-16)21-27-14(3)31-35-21/h4-7,13,16-17,19H,8-12H2,1-3H3,(H,28,30)/t16-,17+,19?
InChIKeyNAUKXVPETVEHDI-JJTKIYQPSA-N
MW491.52 g/mol
LogP4.77
Rot. Bonds7

About (1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine

(1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 166781639) has the molecular formula C23H28F3N7O2 and a molecular weight of 491.52 g/mol. Its IUPAC name is (1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name(1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID166781639
Molecular FormulaC23H28F3N7O2
Molecular Weight491.52 g/mol
Exact Mass491.23
IUPAC Name(1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine
SMILESCc1noc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc(Oc3ccccc3CC(F)(F)F)n(C(C)C)n2)n1
InChIInChI=1S/C23H28F3N7O2/c1-13(2)33-22(34-18-7-5-4-6-15(18)10-23(24,25)26)29-20(30-33)28-19-16-8-9-17(19)12-32(11-16)21-27-14(3)31-35-21/h4-7,13,16-17,19H,8-12H2,1-3H3,(H,28,30)/t16-,17+,19?
InChIKeyNAUKXVPETVEHDI-JJTKIYQPSA-N
XLogP4.77
TPSA94.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine with MolForge

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Related Compounds

3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine
CID 153326836
N-[5-[3-chloro-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine
CID 153326803
3-bromo-5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole
CID 161442353
(1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
CID 166781646
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
(1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole
CID 161186390
(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole
CID 161258789
(1S,5R)-8-[[5-[3-fluoro-4-(trifluoromethoxy)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile
CID 166771285
8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674243
8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674244
N-[(5S)-3-(3-methyl-1,2-oxazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 146383622
N-[(1S,5R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129232013

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of (1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine (CID 166781639) is (1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for (1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for (1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine is Cc1noc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc(Oc3ccccc3CC(F)(F)F)n(C(C)C)n2)n1.
What is the InChIKey of (1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is NAUKXVPETVEHDI-JJTKIYQPSA-N. The full InChI is InChI=1S/C23H28F3N7O2/c1-13(2)33-22(34-18-7-5-4-6-15(18)10-23(24,25)26)29-20(30-33)28-19-16-8-9-17(19)12-32(11-16)21-27-14(3)31-35-21/h4-7,13,16-17,19H,8-12H2,1-3H3,(H,28,30)/t16-,17+,19?.
What are the key properties of (1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine?
(1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 491.52 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-propan-2-yl-5-[2-(2,2,2-trifluoroethyl)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 166781639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).