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

C30H32FN5O3 — CID 18536623

IUPACtert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
SMILESCc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCCN3C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C30H32FN5O3/c1-20-8-14-23(15-9-20)38-28-32-17-16-24(34-28)27-26(21-10-12-22(31)13-11-21)33-19-36(27)25-7-5-6-18-35(25)29(37)39-30(2,3)4/h8-17,19,25H,5-7,18H2,1-4H3
InChIKeyWAJVEHIPPOYZHE-UHFFFAOYSA-N
MW529.62 g/mol
LogP7.17
Rot. Bonds5

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

tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 18536623) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
PubChem CID18536623
Molecular FormulaC30H32FN5O3
Molecular Weight529.62 g/mol
Exact Mass529.25
IUPAC Nametert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
SMILESCc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCCN3C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C30H32FN5O3/c1-20-8-14-23(15-9-20)38-28-32-17-16-24(34-28)27-26(21-10-12-22(31)13-11-21)33-19-36(27)25-7-5-6-18-35(25)29(37)39-30(2,3)4/h8-17,19,25H,5-7,18H2,1-4H3
InChIKeyWAJVEHIPPOYZHE-UHFFFAOYSA-N
XLogP7.17
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (CID 18536623) is tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCCN3C(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is WAJVEHIPPOYZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-20-8-14-23(15-9-20)38-28-32-17-16-24(34-28)27-26(21-10-12-22(31)13-11-21)33-19-36(27)25-7-5-6-18-35(25)29(37)39-30(2,3)4/h8-17,19,25H,5-7,18H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 18536623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).