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

C23H25F6N7O3 — CID 153326836

IUPAC3-(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
SMILESCc1noc(N2CC3CCC(C2)C3Nc2nc(Oc3ccc(OC(F)(F)F)c(C(F)(F)F)c3)n(C(C)C)n2)n1
InChIInChI=1S/C23H25F6N7O3/c1-11(2)36-21(37-15-6-7-17(38-23(27,28)29)16(8-15)22(24,25)26)32-19(33-36)31-18-13-4-5-14(18)10-35(9-13)20-30-12(3)34-39-20/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3,(H,31,33)
InChIKeyQBOBPVDDMYERSI-UHFFFAOYSA-N
MW561.49 g/mol
LogP5.59
Rot. Bonds7

About 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

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 (PubChem CID 153326836) has the molecular formula C23H25F6N7O3 and a molecular weight of 561.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID153326836
Molecular FormulaC23H25F6N7O3
Molecular Weight561.49 g/mol
Exact Mass561.19
IUPAC Name3-(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
SMILESCc1noc(N2CC3CCC(C2)C3Nc2nc(Oc3ccc(OC(F)(F)F)c(C(F)(F)F)c3)n(C(C)C)n2)n1
InChIInChI=1S/C23H25F6N7O3/c1-11(2)36-21(37-15-6-7-17(38-23(27,28)29)16(8-15)22(24,25)26)32-19(33-36)31-18-13-4-5-14(18)10-35(9-13)20-30-12(3)34-39-20/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3,(H,31,33)
InChIKeyQBOBPVDDMYERSI-UHFFFAOYSA-N
XLogP5.59
TPSA103.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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
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
(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
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-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine
CID 153326763
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
(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
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
7-ethyl-N-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,4-triazol-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-amine
CID 163564971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(N2CC3CCC(C2)C3Nc2nc(Oc3ccc(OC(F)(F)F)c(C(F)(F)F)c3)n(C(C)C)n2)n1.
What is the InChIKey of 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?
The InChIKey is QBOBPVDDMYERSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N7O3/c1-11(2)36-21(37-15-6-7-17(38-23(27,28)29)16(8-15)22(24,25)26)32-19(33-36)31-18-13-4-5-14(18)10-35(9-13)20-30-12(3)34-39-20/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3,(H,31,33).
What are the key properties of 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?
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 has a molecular weight of 561.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153326836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).