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

C22H28FN5O2 — CID 18536174

IUPACtert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2cncn2Cc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C22H28FN5O2/c1-22(2,3)30-21(29)27-10-8-26(9-11-27)7-6-19-14-25-16-28(19)15-17-4-5-18(13-24)20(23)12-17/h4-5,12,14,16H,6-11,15H2,1-3H3
InChIKeyWBPWDRZQKDRDFL-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.04
Rot. Bonds5

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

tert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate (PubChem CID 18536174) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
PubChem CID18536174
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Nametert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2cncn2Cc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C22H28FN5O2/c1-22(2,3)30-21(29)27-10-8-26(9-11-27)7-6-19-14-25-16-28(19)15-17-4-5-18(13-24)20(23)12-17/h4-5,12,14,16H,6-11,15H2,1-3H3
InChIKeyWBPWDRZQKDRDFL-UHFFFAOYSA-N
XLogP3.04
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate (CID 18536174) is tert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCc2cncn2Cc2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is WBPWDRZQKDRDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-22(2,3)30-21(29)27-10-8-26(9-11-27)7-6-19-14-25-16-28(19)15-17-4-5-18(13-24)20(23)12-17/h4-5,12,14,16H,6-11,15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 18536174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).