tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C33H38F6N8O4 — CID 159764527

IUPACtert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)c(-c3nnco3)c2)CC1.FC(F)(F)c1ccc(CN2CCNCC2)cc1-c1nnco1
InChIInChI=1S/C19H23F3N4O3.C14H15F3N4O/c1-18(2,3)29-17(27)26-8-6-25(7-9-26)11-13-4-5-15(19(20,21)22)14(10-13)16-24-23-12-28-16;15-14(16,17)12-2-1-10(8-21-5-3-18-4-6-21)7-11(12)13-20-19-9-22-13/h4-5,10,12H,6-9,11H2,1-3H3;1-2,7,9,18H,3-6,8H2
InChIKeyNFIGFUVPJYQVNG-UHFFFAOYSA-N
MW724.71 g/mol
LogP5.97
Rot. Bonds6

About tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 159764527) has the molecular formula C33H38F6N8O4 and a molecular weight of 724.71 g/mol. Its IUPAC name is tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Nametert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID159764527
Molecular FormulaC33H38F6N8O4
Molecular Weight724.71 g/mol
Exact Mass724.29
IUPAC Nametert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)c(-c3nnco3)c2)CC1.FC(F)(F)c1ccc(CN2CCNCC2)cc1-c1nnco1
InChIInChI=1S/C19H23F3N4O3.C14H15F3N4O/c1-18(2,3)29-17(27)26-8-6-25(7-9-26)11-13-4-5-15(19(20,21)22)14(10-13)16-24-23-12-28-16;15-14(16,17)12-2-1-10(8-21-5-3-18-4-6-21)7-11(12)13-20-19-9-22-13/h4-5,10,12H,6-9,11H2,1-3H3;1-2,7,9,18H,3-6,8H2
InChIKeyNFIGFUVPJYQVNG-UHFFFAOYSA-N
XLogP5.97
TPSA125.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.71
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 175186717
5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid
CID 158226467
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazine-1-carboxylate
CID 112721458
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931
dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 161179154
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744
tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate
CID 162011189
ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
CID 123849328
tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174629991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 159764527) is tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)c(-c3nnco3)c2)CC1.FC(F)(F)c1ccc(CN2CCNCC2)cc1-c1nnco1.
What is the InChIKey of tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is NFIGFUVPJYQVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3.C14H15F3N4O/c1-18(2,3)29-17(27)26-8-6-25(7-9-26)11-13-4-5-15(19(20,21)22)14(10-13)16-24-23-12-28-16;15-14(16,17)12-2-1-10(8-21-5-3-18-4-6-21)7-11(12)13-20-19-9-22-13/h4-5,10,12H,6-9,11H2,1-3H3;1-2,7,9,18H,3-6,8H2.
What are the key properties of tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 724.71 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 159764527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).