tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate

C23H32ClFN4O2 — CID 67264782

IUPACtert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32ClFN4O2/c1-23(2,3)31-22(30)28-10-8-16(9-11-28)21-26-20(15-29(21)13-12-27(4)5)17-6-7-19(25)18(24)14-17/h6-7,14-16H,8-13H2,1-5H3
InChIKeyJVMSHYQNTUGZTE-UHFFFAOYSA-N
MW450.99 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67264782) has the molecular formula C23H32ClFN4O2 and a molecular weight of 450.99 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67264782
Molecular FormulaC23H32ClFN4O2
Molecular Weight450.99 g/mol
Exact Mass450.22
IUPAC Nametert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32ClFN4O2/c1-23(2,3)31-22(30)28-10-8-16(9-11-28)21-26-20(15-29(21)13-12-27(4)5)17-6-7-19(25)18(24)14-17/h6-7,14-16H,8-13H2,1-5H3
InChIKeyJVMSHYQNTUGZTE-UHFFFAOYSA-N
XLogP5.02
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate (CID 67264782) is tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate is CN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is JVMSHYQNTUGZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClFN4O2/c1-23(2,3)31-22(30)28-10-8-16(9-11-28)21-26-20(15-29(21)13-12-27(4)5)17-6-7-19(25)18(24)14-17/h6-7,14-16H,8-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 450.99 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67264782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).