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

C27H27ClFN3O4 — CID 118343569

IUPACtert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C27H27ClFN3O4/c1-27(2,3)36-26(34)32-14-12-31(13-15-32)25(33)24-17-19(28)16-23(30-24)18-4-8-21(9-5-18)35-22-10-6-20(29)7-11-22/h4-11,16-17H,12-15H2,1-3H3
InChIKeyFNSCFAOZKMSWNS-UHFFFAOYSA-N
MW511.98 g/mol
LogP6.03
Rot. Bonds4

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

tert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 118343569) has the molecular formula C27H27ClFN3O4 and a molecular weight of 511.98 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate
PubChem CID118343569
Molecular FormulaC27H27ClFN3O4
Molecular Weight511.98 g/mol
Exact Mass511.17
IUPAC Nametert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C27H27ClFN3O4/c1-27(2,3)36-26(34)32-14-12-31(13-15-32)25(33)24-17-19(28)16-23(30-24)18-4-8-21(9-5-18)35-22-10-6-20(29)7-11-22/h4-11,16-17H,12-15H2,1-3H3
InChIKeyFNSCFAOZKMSWNS-UHFFFAOYSA-N
XLogP6.03
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate (CID 118343569) is tert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is FNSCFAOZKMSWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O4/c1-27(2,3)36-26(34)32-14-12-31(13-15-32)25(33)24-17-19(28)16-23(30-24)18-4-8-21(9-5-18)35-22-10-6-20(29)7-11-22/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 511.98 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 118343569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).