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

C26H32FN5O3 — CID 22006932

IUPACtert-butyl 4-[4-(4-fluorophenyl)-5-(2-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C26H32FN5O3/c1-17(2)34-24-28-13-10-21(30-24)23-22(18-6-8-19(27)9-7-18)29-16-32(23)20-11-14-31(15-12-20)25(33)35-26(3,4)5/h6-10,13,16-17,20H,11-12,14-15H2,1-5H3
InChIKeyCJYSDQBQNZBZTC-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.51
Rot. Bonds5

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

tert-butyl 4-[4-(4-fluorophenyl)-5-(2-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 22006932) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-fluorophenyl)-5-(2-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-fluorophenyl)-5-(2-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate
PubChem CID22006932
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Nametert-butyl 4-[4-(4-fluorophenyl)-5-(2-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C26H32FN5O3/c1-17(2)34-24-28-13-10-21(30-24)23-22(18-6-8-19(27)9-7-18)29-16-32(23)20-11-14-31(15-12-20)25(33)35-26(3,4)5/h6-10,13,16-17,20H,11-12,14-15H2,1-5H3
InChIKeyCJYSDQBQNZBZTC-UHFFFAOYSA-N
XLogP5.51
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.51
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-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate (CID 22006932) is tert-butyl 4-[4-(4-fluorophenyl)-5-(2-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-fluorophenyl)-5-(2-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-fluorophenyl)-5-(2-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate is CC(C)Oc1nccc(-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-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is CJYSDQBQNZBZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-17(2)34-24-28-13-10-21(30-24)23-22(18-6-8-19(27)9-7-18)29-16-32(23)20-11-14-31(15-12-20)25(33)35-26(3,4)5/h6-10,13,16-17,20H,11-12,14-15H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-fluorophenyl)-5-(2-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 5.51, 5 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-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 22006932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).