tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate

C25H26ClFN4O2 — CID 71199925

IUPACtert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)c2)CC1
InChIInChI=1S/C25H26ClFN4O2/c1-25(2,3)33-24(32)31-12-10-30(11-13-31)19-14-21(20-8-9-28-16-22(20)26)23(29-15-19)17-4-6-18(27)7-5-17/h4-9,14-16H,10-13H2,1-3H3
InChIKeyHZKOMYVIMKCPIR-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.66
Rot. Bonds3

About tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 71199925) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID71199925
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Nametert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)c2)CC1
InChIInChI=1S/C25H26ClFN4O2/c1-25(2,3)33-24(32)31-12-10-30(11-13-31)19-14-21(20-8-9-28-16-22(20)26)23(29-15-19)17-4-6-18(27)7-5-17/h4-9,14-16H,10-13H2,1-3H3
InChIKeyHZKOMYVIMKCPIR-UHFFFAOYSA-N
XLogP5.66
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate (CID 71199925) is tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HZKOMYVIMKCPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c1-25(2,3)33-24(32)31-12-10-30(11-13-31)19-14-21(20-8-9-28-16-22(20)26)23(29-15-19)17-4-6-18(27)7-5-17/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 468.96 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 71199925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).