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

C22H25ClF3N7O2 — CID 153326803

IUPACN-[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
SMILESCc1noc(N2CC3CCC(C2)C3Nc2nc(Oc3cc(Cl)cc(C(F)(F)F)c3)n(C(C)C)n2)n1
InChIInChI=1S/C22H25ClF3N7O2/c1-11(2)33-21(34-17-7-15(22(24,25)26)6-16(23)8-17)29-19(30-33)28-18-13-4-5-14(18)10-32(9-13)20-27-12(3)31-35-20/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3,(H,28,30)
InChIKeyVVWNNEZPPJFUSB-UHFFFAOYSA-N
MW511.94 g/mol
LogP5.34
Rot. Bonds6

About 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

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 (PubChem CID 153326803) has the molecular formula C22H25ClF3N7O2 and a molecular weight of 511.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID153326803
Molecular FormulaC22H25ClF3N7O2
Molecular Weight511.94 g/mol
Exact Mass511.17
IUPAC NameN-[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
SMILESCc1noc(N2CC3CCC(C2)C3Nc2nc(Oc3cc(Cl)cc(C(F)(F)F)c3)n(C(C)C)n2)n1
InChIInChI=1S/C22H25ClF3N7O2/c1-11(2)33-21(34-17-7-15(22(24,25)26)6-16(23)8-17)29-19(30-33)28-18-13-4-5-14(18)10-32(9-13)20-27-12(3)31-35-20/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3,(H,28,30)
InChIKeyVVWNNEZPPJFUSB-UHFFFAOYSA-N
XLogP5.34
TPSA94.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.94
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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
(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
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
(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
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
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
(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
(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-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
(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(N2CC3CCC(C2)C3Nc2nc(Oc3cc(Cl)cc(C(F)(F)F)c3)n(C(C)C)n2)n1.
What is the InChIKey of 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?
The InChIKey is VVWNNEZPPJFUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N7O2/c1-11(2)33-21(34-17-7-15(22(24,25)26)6-16(23)8-17)29-19(30-33)28-18-13-4-5-14(18)10-32(9-13)20-27-12(3)31-35-20/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3,(H,28,30).
What are the key properties of 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?
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 has a molecular weight of 511.94 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153326803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).