2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole

C21H25F3N4O — CID 170436020

IUPAC2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole
SMILESCN1CCC(c2nnc([C@]34CN(Cc5ccccc5)C[C@@]3(C(F)(F)F)C4)o2)CC1
InChIInChI=1S/C21H25F3N4O/c1-27-9-7-16(8-10-27)17-25-26-18(29-17)19-12-20(19,21(22,23)24)14-28(13-19)11-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3/t19-,20-/m0/s1
InChIKeyMAYFPPCSTZBZJB-PMACEKPBSA-N
MW406.45 g/mol
LogP3.58
Rot. Bonds4

About 2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole

2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole (PubChem CID 170436020) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole
PubChem CID170436020
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole
SMILESCN1CCC(c2nnc([C@]34CN(Cc5ccccc5)C[C@@]3(C(F)(F)F)C4)o2)CC1
InChIInChI=1S/C21H25F3N4O/c1-27-9-7-16(8-10-27)17-25-26-18(29-17)19-12-20(19,21(22,23)24)14-28(13-19)11-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3/t19-,20-/m0/s1
InChIKeyMAYFPPCSTZBZJB-PMACEKPBSA-N
XLogP3.58
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(1-benzylpiperidin-4-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 90542207
[(3R,4R)-1-benzyl-4-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 124678781
2-phenyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615219
[(3R,4S)-1-benzyl-4-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanamine
CID 124869781
2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
CID 121073608
4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 75615380
(3R,4S)-1-benzyl-3-methylpiperidine-3,4-diol
CID 69332909
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615471
[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 71778174
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 124856779
2-[(3S)-1-benzylpiperidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 95849713

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole (CID 170436020) is 2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole is CN1CCC(c2nnc([C@]34CN(Cc5ccccc5)C[C@@]3(C(F)(F)F)C4)o2)CC1.
What is the InChIKey of 2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole?
The InChIKey is MAYFPPCSTZBZJB-PMACEKPBSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-27-9-7-16(8-10-27)17-25-26-18(29-17)19-12-20(19,21(22,23)24)14-28(13-19)11-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3/t19-,20-/m0/s1.
What are the key properties of 2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole?
2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole has a molecular weight of 406.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-benzyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 170436020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).