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

C25H30FN5O3 — CID 22006934

IUPACtert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCCOc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C25H30FN5O3/c1-5-33-23-27-13-10-20(29-23)22-21(17-6-8-18(26)9-7-17)28-16-31(22)19-11-14-30(15-12-19)24(32)34-25(2,3)4/h6-10,13,16,19H,5,11-12,14-15H2,1-4H3
InChIKeyMHQWUAZEEMRDFQ-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.12
Rot. Bonds5

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

tert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 22006934) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
PubChem CID22006934
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Nametert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCCOc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C25H30FN5O3/c1-5-33-23-27-13-10-20(29-23)22-21(17-6-8-18(26)9-7-17)28-16-31(22)19-11-14-30(15-12-19)24(32)34-25(2,3)4/h6-10,13,16,19H,5,11-12,14-15H2,1-4H3
InChIKeyMHQWUAZEEMRDFQ-UHFFFAOYSA-N
XLogP5.12
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (CID 22006934) is tert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is CCOc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is MHQWUAZEEMRDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-5-33-23-27-13-10-20(29-23)22-21(17-6-8-18(26)9-7-17)28-16-31(22)19-11-14-30(15-12-19)24(32)34-25(2,3)4/h6-10,13,16,19H,5,11-12,14-15H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 22006934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).