1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine

C18H21ClF3N3 — CID 11689261

IUPAC1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFC(F)(F)c1cnc(N2CCN(CC3CC4C=CC3C4)CC2)c(Cl)c1
InChIInChI=1S/C18H21ClF3N3/c19-16-9-15(18(20,21)22)10-23-17(16)25-5-3-24(4-6-25)11-14-8-12-1-2-13(14)7-12/h1-2,9-10,12-14H,3-8,11H2
InChIKeyZJUNVZOOZIOGNB-UHFFFAOYSA-N
MW371.83 g/mol
LogP4.09
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 11689261) has the molecular formula C18H21ClF3N3 and a molecular weight of 371.83 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID11689261
Molecular FormulaC18H21ClF3N3
Molecular Weight371.83 g/mol
Exact Mass371.14
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFC(F)(F)c1cnc(N2CCN(CC3CC4C=CC3C4)CC2)c(Cl)c1
InChIInChI=1S/C18H21ClF3N3/c19-16-9-15(18(20,21)22)10-23-17(16)25-5-3-24(4-6-25)11-14-8-12-1-2-13(14)7-12/h1-2,9-10,12-14H,3-8,11H2
InChIKeyZJUNVZOOZIOGNB-UHFFFAOYSA-N
XLogP4.09
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 11689261) is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine is FC(F)(F)c1cnc(N2CCN(CC3CC4C=CC3C4)CC2)c(Cl)c1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is ZJUNVZOOZIOGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3/c19-16-9-15(18(20,21)22)10-23-17(16)25-5-3-24(4-6-25)11-14-8-12-1-2-13(14)7-12/h1-2,9-10,12-14H,3-8,11H2.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 371.83 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 11689261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).