tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate

C31H34FN5O3 — CID 18536651

IUPACtert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCCN3C(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C31H34FN5O3/c1-20-16-21(2)18-24(17-20)39-29-33-14-13-25(35-29)28-27(22-9-11-23(32)12-10-22)34-19-37(28)26-8-6-7-15-36(26)30(38)40-31(3,4)5/h9-14,16-19,26H,6-8,15H2,1-5H3
InChIKeyGASIBJIUDJXYSB-UHFFFAOYSA-N
MW543.64 g/mol
LogP7.47
Rot. Bonds5

About tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate

tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 18536651) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
PubChem CID18536651
Molecular FormulaC31H34FN5O3
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC Nametert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCCN3C(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C31H34FN5O3/c1-20-16-21(2)18-24(17-20)39-29-33-14-13-25(35-29)28-27(22-9-11-23(32)12-10-22)34-19-37(28)26-8-6-7-15-36(26)30(38)40-31(3,4)5/h9-14,16-19,26H,6-8,15H2,1-5H3
InChIKeyGASIBJIUDJXYSB-UHFFFAOYSA-N
XLogP7.47
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (CID 18536651) is tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCCN3C(=O)OC(C)(C)C)n2)c1.
What is the InChIKey of tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GASIBJIUDJXYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-20-16-21(2)18-24(17-20)39-29-33-14-13-25(35-29)28-27(22-9-11-23(32)12-10-22)34-19-37(28)26-8-6-7-15-36(26)30(38)40-31(3,4)5/h9-14,16-19,26H,6-8,15H2,1-5H3.
What are the key properties of tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 543.64 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 18536651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).