1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine

C17H17ClF3N3O — CID 11595861

IUPAC1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine
SMILESCN1CCN(c2cc(-c3ccc(OC(F)(F)F)cc3)cc(Cl)n2)CC1
InChIInChI=1S/C17H17ClF3N3O/c1-23-6-8-24(9-7-23)16-11-13(10-15(18)22-16)12-2-4-14(5-3-12)25-17(19,20)21/h2-5,10-11H,6-9H2,1H3
InChIKeyPVTQKOLOIYWIPK-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.05
Rot. Bonds3

About 1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine

1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine (PubChem CID 11595861) has the molecular formula C17H17ClF3N3O and a molecular weight of 371.79 g/mol. Its IUPAC name is 1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine
PubChem CID11595861
Molecular FormulaC17H17ClF3N3O
Molecular Weight371.79 g/mol
Exact Mass371.10
IUPAC Name1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine
SMILESCN1CCN(c2cc(-c3ccc(OC(F)(F)F)cc3)cc(Cl)n2)CC1
InChIInChI=1S/C17H17ClF3N3O/c1-23-6-8-24(9-7-23)16-11-13(10-15(18)22-16)12-2-4-14(5-3-12)25-17(19,20)21/h2-5,10-11H,6-9H2,1H3
InChIKeyPVTQKOLOIYWIPK-UHFFFAOYSA-N
XLogP4.05
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.05
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 1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine?
The IUPAC name of 1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine (CID 11595861) is 1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine.
What is the SMILES notation for 1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine?
The canonical SMILES for 1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine is CN1CCN(c2cc(-c3ccc(OC(F)(F)F)cc3)cc(Cl)n2)CC1.
What is the InChIKey of 1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine?
The InChIKey is PVTQKOLOIYWIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O/c1-23-6-8-24(9-7-23)16-11-13(10-15(18)22-16)12-2-4-14(5-3-12)25-17(19,20)21/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine?
1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine has a molecular weight of 371.79 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylpiperazine is sourced from PubChem (CID 11595861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).