tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate

C24H28FN5O3 — CID 15512581

IUPACtert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCOc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H28FN5O3/c1-24(2,3)33-23(31)29-13-10-18(11-14-29)30-15-27-20(16-5-7-17(25)8-6-16)21(30)19-9-12-26-22(28-19)32-4/h5-9,12,15,18H,10-11,13-14H2,1-4H3
InChIKeyHDUKWBHXSQLILT-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 15512581) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate
PubChem CID15512581
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Nametert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCOc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H28FN5O3/c1-24(2,3)33-23(31)29-13-10-18(11-14-29)30-15-27-20(16-5-7-17(25)8-6-16)21(30)19-9-12-26-22(28-19)32-4/h5-9,12,15,18H,10-11,13-14H2,1-4H3
InChIKeyHDUKWBHXSQLILT-UHFFFAOYSA-N
XLogP4.73
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate (CID 15512581) is tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate is COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HDUKWBHXSQLILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-24(2,3)33-23(31)29-13-10-18(11-14-29)30-15-27-20(16-5-7-17(25)8-6-16)21(30)19-9-12-26-22(28-19)32-4/h5-9,12,15,18H,10-11,13-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15512581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).