[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C23H21ClFN3O2 — CID 118343443

IUPAC[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C23H21ClFN3O2/c1-27-10-12-28(13-11-27)23(29)22-15-17(24)14-21(26-22)16-2-6-19(7-3-16)30-20-8-4-18(25)5-9-20/h2-9,14-15H,10-13H2,1H3
InChIKeyVGLWSEVDMGRZKJ-UHFFFAOYSA-N
MW425.89 g/mol
LogP4.72
Rot. Bonds4

About [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118343443) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.89 g/mol. Its IUPAC name is [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118343443
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.89 g/mol
Exact Mass425.13
IUPAC Name[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C23H21ClFN3O2/c1-27-10-12-28(13-11-27)23(29)22-15-17(24)14-21(26-22)16-2-6-19(7-3-16)30-20-8-4-18(25)5-9-20/h2-9,14-15H,10-13H2,1H3
InChIKeyVGLWSEVDMGRZKJ-UHFFFAOYSA-N
XLogP4.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 118343443) is [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.
What is the InChIKey of [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VGLWSEVDMGRZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c1-27-10-12-28(13-11-27)23(29)22-15-17(24)14-21(26-22)16-2-6-19(7-3-16)30-20-8-4-18(25)5-9-20/h2-9,14-15H,10-13H2,1H3.
What are the key properties of [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 425.89 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118343443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).