phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate

C18H20FN3O2 — CID 155227602

IUPACphenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)Oc2ccccc2)CC(C)N1c1cccc(F)n1
InChIInChI=1S/C18H20FN3O2/c1-13-11-21(18(23)24-15-7-4-3-5-8-15)12-14(2)22(13)17-10-6-9-16(19)20-17/h3-10,13-14H,11-12H2,1-2H3
InChIKeyJKZSDOUNPYEHOJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.32
Rot. Bonds2

About phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate

phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 155227602) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
PubChem CID155227602
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Namephenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)Oc2ccccc2)CC(C)N1c1cccc(F)n1
InChIInChI=1S/C18H20FN3O2/c1-13-11-21(18(23)24-15-7-4-3-5-8-15)12-14(2)22(13)17-10-6-9-16(19)20-17/h3-10,13-14H,11-12H2,1-2H3
InChIKeyJKZSDOUNPYEHOJ-UHFFFAOYSA-N
XLogP3.32
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate (CID 155227602) is phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate is CC1CN(C(=O)Oc2ccccc2)CC(C)N1c1cccc(F)n1.
What is the InChIKey of phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is JKZSDOUNPYEHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-13-11-21(18(23)24-15-7-4-3-5-8-15)12-14(2)22(13)17-10-6-9-16(19)20-17/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate?
phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(6-fluoro-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 155227602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).