tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate

C22H31FN4O2 — CID 123233975

IUPACtert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
SMILESCC(c1cncn1C(C)c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31FN4O2/c1-16(18-6-8-19(23)9-7-18)27-15-24-14-20(27)17(2)25-10-12-26(13-11-25)21(28)29-22(3,4)5/h6-9,14-17H,10-13H2,1-5H3
InChIKeyVQJHLQNDPHLRPS-UHFFFAOYSA-N
MW402.51 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate (PubChem CID 123233975) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
PubChem CID123233975
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Nametert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
SMILESCC(c1cncn1C(C)c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31FN4O2/c1-16(18-6-8-19(23)9-7-18)27-15-24-14-20(27)17(2)25-10-12-26(13-11-25)21(28)29-22(3,4)5/h6-9,14-17H,10-13H2,1-5H3
InChIKeyVQJHLQNDPHLRPS-UHFFFAOYSA-N
XLogP4.25
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate 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-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate
CID 123915403
sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane
CID 160946459
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 6-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 118230757
tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123664803
tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796
tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 171716497
tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 159113943
tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570103
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate (CID 123233975) is tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate is CC(c1cncn1C(C)c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is VQJHLQNDPHLRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-16(18-6-8-19(23)9-7-18)27-15-24-14-20(27)17(2)25-10-12-26(13-11-25)21(28)29-22(3,4)5/h6-9,14-17H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 402.51 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 123233975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).