tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate

C26H27ClFN3O3 — CID 87160248

IUPACtert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1
InChIInChI=1S/C26H27ClFN3O3/c1-26(2,3)34-25(32)31-14-12-30(13-15-31)20-16-23(29-24(27)17-20)18-4-8-21(9-5-18)33-22-10-6-19(28)7-11-22/h4-11,16-17H,12-15H2,1-3H3
InChIKeyGHSIEDQTNZJLPX-UHFFFAOYSA-N
MW483.97 g/mol
LogP6.39
Rot. Bonds4

About tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 87160248) has the molecular formula C26H27ClFN3O3 and a molecular weight of 483.97 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID87160248
Molecular FormulaC26H27ClFN3O3
Molecular Weight483.97 g/mol
Exact Mass483.17
IUPAC Nametert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1
InChIInChI=1S/C26H27ClFN3O3/c1-26(2,3)34-25(32)31-14-12-30(13-15-31)20-16-23(29-24(27)17-20)18-4-8-21(9-5-18)33-22-10-6-19(28)7-11-22/h4-11,16-17H,12-15H2,1-3H3
InChIKeyGHSIEDQTNZJLPX-UHFFFAOYSA-N
XLogP6.39
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.97
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate (CID 87160248) is tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(Cl)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is GHSIEDQTNZJLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3/c1-26(2,3)34-25(32)31-14-12-30(13-15-31)20-16-23(29-24(27)17-20)18-4-8-21(9-5-18)33-22-10-6-19(28)7-11-22/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 483.97 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 87160248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).