tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane

C50H62F2N8O2 — CID 162126740

IUPACtert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane
SMILESC.CC(c1ccccc1-c1ccc(F)cc1)n1cncc1CN1CCN(C(=O)OC(C)(C)C)CC1.CC(c1ccccc1-c1ccc(F)cc1)n1cncc1CN1CCNCC1
InChIInChI=1S/C27H33FN4O2.C22H25FN4.CH4/c1-20(24-7-5-6-8-25(24)21-9-11-22(28)12-10-21)32-19-29-17-23(32)18-30-13-15-31(16-14-30)26(33)34-27(2,3)4;1-17(27-16-25-14-20(27)15-26-12-10-24-11-13-26)21-4-2-3-5-22(21)18-6-8-19(23)9-7-18;/h5-12,17,19-20H,13-16,18H2,1-4H3;2-9,14,16-17,24H,10-13,15H2,1H3;1H4
InChIKeyZIDCHFDLUOFHKU-UHFFFAOYSA-N
MW845.10 g/mol
LogP9.69
Rot. Bonds10

About tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane

tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane (PubChem CID 162126740) has the molecular formula C50H62F2N8O2 and a molecular weight of 845.10 g/mol. Its IUPAC name is tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane.

Molecular Properties

Compound Nametert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane
PubChem CID162126740
Molecular FormulaC50H62F2N8O2
Molecular Weight845.10 g/mol
Exact Mass844.50
IUPAC Nametert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane
SMILESC.CC(c1ccccc1-c1ccc(F)cc1)n1cncc1CN1CCN(C(=O)OC(C)(C)C)CC1.CC(c1ccccc1-c1ccc(F)cc1)n1cncc1CN1CCNCC1
InChIInChI=1S/C27H33FN4O2.C22H25FN4.CH4/c1-20(24-7-5-6-8-25(24)21-9-11-22(28)12-10-21)32-19-29-17-23(32)18-30-13-15-31(16-14-30)26(33)34-27(2,3)4;1-17(27-16-25-14-20(27)15-26-12-10-24-11-13-26)21-4-2-3-5-22(21)18-6-8-19(23)9-7-18;/h5-12,17,19-20H,13-16,18H2,1-4H3;2-9,14,16-17,24H,10-13,15H2,1H3;1H4
InChIKeyZIDCHFDLUOFHKU-UHFFFAOYSA-N
XLogP9.69
TPSA83.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.10
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane 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 6-[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 123403365
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
CID 123233975
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537
tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde
CID 158833733
tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate
CID 159783880
tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate
CID 123915403
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate
CID 78903605
1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine
CID 123806186
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine
CID 158128069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane?
The IUPAC name of tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane (CID 162126740) is tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane.
What is the SMILES notation for tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane?
The canonical SMILES for tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane is C.CC(c1ccccc1-c1ccc(F)cc1)n1cncc1CN1CCN(C(=O)OC(C)(C)C)CC1.CC(c1ccccc1-c1ccc(F)cc1)n1cncc1CN1CCNCC1.
What is the InChIKey of tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane?
The InChIKey is ZIDCHFDLUOFHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2.C22H25FN4.CH4/c1-20(24-7-5-6-8-25(24)21-9-11-22(28)12-10-21)32-19-29-17-23(32)18-30-13-15-31(16-14-30)26(33)34-27(2,3)4;1-17(27-16-25-14-20(27)15-26-12-10-24-11-13-26)21-4-2-3-5-22(21)18-6-8-19(23)9-7-18;/h5-12,17,19-20H,13-16,18H2,1-4H3;2-9,14,16-17,24H,10-13,15H2,1H3;1H4.
What are the key properties of tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane?
tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane has a molecular weight of 845.10 g/mol, XLogP of 9.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane is sourced from PubChem (CID 162126740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).