1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine

C19H21ClF3N3O — CID 123160619

IUPAC1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine
SMILESFC(F)(F)c1ccccc1OCCCN1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C19H21ClF3N3O/c20-15-6-7-18(24-14-15)26-11-9-25(10-12-26)8-3-13-27-17-5-2-1-4-16(17)19(21,22)23/h1-2,4-7,14H,3,8-13H2
InChIKeyVGXIVMFMSKESEN-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.34
Rot. Bonds6

About 1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine

1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine (PubChem CID 123160619) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine
PubChem CID123160619
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine
SMILESFC(F)(F)c1ccccc1OCCCN1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C19H21ClF3N3O/c20-15-6-7-18(24-14-15)26-11-9-25(10-12-26)8-3-13-27-17-5-2-1-4-16(17)19(21,22)23/h1-2,4-7,14H,3,8-13H2
InChIKeyVGXIVMFMSKESEN-UHFFFAOYSA-N
XLogP4.34
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine (CID 123160619) is 1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine is FC(F)(F)c1ccccc1OCCCN1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine?
The InChIKey is VGXIVMFMSKESEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c20-15-6-7-18(24-14-15)26-11-9-25(10-12-26)8-3-13-27-17-5-2-1-4-16(17)19(21,22)23/h1-2,4-7,14H,3,8-13H2.
What are the key properties of 1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine?
1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine has a molecular weight of 399.84 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine is sourced from PubChem (CID 123160619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).