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

C33H38FN5O3 — CID 18536659

IUPACtert-butyl 2-[5-[2-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C33H38FN5O3/c1-32(2,3)23-12-16-25(17-13-23)41-30-35-19-18-26(37-30)29-28(22-10-14-24(34)15-11-22)36-21-39(29)27-9-7-8-20-38(27)31(40)42-33(4,5)6/h10-19,21,27H,7-9,20H2,1-6H3
InChIKeyIPPGSHYBJKVHIE-UHFFFAOYSA-N
MW571.70 g/mol
LogP8.16
Rot. Bonds5

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

tert-butyl 2-[5-[2-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 18536659) has the molecular formula C33H38FN5O3 and a molecular weight of 571.70 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
PubChem CID18536659
Molecular FormulaC33H38FN5O3
Molecular Weight571.70 g/mol
Exact Mass571.30
IUPAC Nametert-butyl 2-[5-[2-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C33H38FN5O3/c1-32(2,3)23-12-16-25(17-13-23)41-30-35-19-18-26(37-30)29-28(22-10-14-24(34)15-11-22)36-21-39(29)27-9-7-8-20-38(27)31(40)42-33(4,5)6/h10-19,21,27H,7-9,20H2,1-6H3
InChIKeyIPPGSHYBJKVHIE-UHFFFAOYSA-N
XLogP8.16
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 58.16
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-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[2-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (CID 18536659) is tert-butyl 2-[5-[2-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[2-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[2-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of tert-butyl 2-[5-[2-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is IPPGSHYBJKVHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O3/c1-32(2,3)23-12-16-25(17-13-23)41-30-35-19-18-26(37-30)29-28(22-10-14-24(34)15-11-22)36-21-39(29)27-9-7-8-20-38(27)31(40)42-33(4,5)6/h10-19,21,27H,7-9,20H2,1-6H3.
What are the key properties of tert-butyl 2-[5-[2-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 2-[5-[2-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 571.70 g/mol, XLogP of 8.16, 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-(4-tert-butylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 18536659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).