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

C29H30FN5O3 — CID 18536616

IUPACtert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Oc3ccccc3)n2)CC1
InChIInChI=1S/C29H30FN5O3/c1-29(2,3)38-28(36)34-17-14-22(15-18-34)35-19-32-25(20-9-11-21(30)12-10-20)26(35)24-13-16-31-27(33-24)37-23-7-5-4-6-8-23/h4-13,16,19,22H,14-15,17-18H2,1-3H3
InChIKeyGVYZNIOQSDQACJ-UHFFFAOYSA-N
MW515.59 g/mol
LogP6.51
Rot. Bonds5

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

tert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 18536616) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate
PubChem CID18536616
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Nametert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Oc3ccccc3)n2)CC1
InChIInChI=1S/C29H30FN5O3/c1-29(2,3)38-28(36)34-17-14-22(15-18-34)35-19-32-25(20-9-11-21(30)12-10-20)26(35)24-13-16-31-27(33-24)37-23-7-5-4-6-8-23/h4-13,16,19,22H,14-15,17-18H2,1-3H3
InChIKeyGVYZNIOQSDQACJ-UHFFFAOYSA-N
XLogP6.51
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.51
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-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate (CID 18536616) is tert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Oc3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GVYZNIOQSDQACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-29(2,3)38-28(36)34-17-14-22(15-18-34)35-19-32-25(20-9-11-21(30)12-10-20)26(35)24-13-16-31-27(33-24)37-23-7-5-4-6-8-23/h4-13,16,19,22H,14-15,17-18H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 6.51, 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-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 18536616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).